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C21H21N3O6 Tîmîdîn, α – [(1-naftalenîlmethyl)amino]-α -oxo- (ACI)
Hejmara qeydê ya CAS
1262015-90-6
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 411.41 | - |
| Density (Pêşbîn kirin) | 1,460±0,06 g/cm3 | Germ: 20 °C;Çapemenî: 760 Torr |
| pKa (Pêşbînî kirin) | 8,23±0,10 | Germahiya herî asîdî: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
SMILES Îzomerî
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4
InChI
InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
InChI Key
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Navên din ên vê madeyê
α-[(1-Naftalenîlmethyl)amino]-α-oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 rêzika îdîakirî
Taybetmendiyên berdest
Biyolojîkî
Şîmyakî
Density
Lipinski
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 3.23 | pH 1;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 3.23 | pH 2;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 3.23 | pH 3;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 3.23 | pH 4;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 3.23 | pH 5;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 3.19 | pH 6;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2.85 | pH 7;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.40 | pH 8;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 9;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 10;Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Çavkaniya Rewşa Nirxa Taybetmendiyê |
| Koc 80.5 pH 1;Germ: 25 °C (1) ACD |
| Koc 80.5 pH 2;Germ: 25 °C (1) ACD |
| Koc 80.5 pH 3;Germ: 25 °C (1) ACD |
| Koc 80.5 pH 4;Germ: 25 °C (1) ACD |
| Koc 80.4 pH 5;Germ: 25 °C (1) ACD |
| Koc 79.5 pH 6;Germ: 25 °C (1) ACD |
| Koc 71.1 pH 7;Germ: 25 °C (1) ACD |
| Koc 34.9 pH 8;Germ: 25 °C (1) ACD |
| Koc 6,35 pH 9;Germ: 25 °C (1) ACD |
| Koc 1,39 pH 10;Germ: 25 °C (1) ACD |
| logD 0,97 pH 1;Germ: 25 °C (1) ACD |
| logD 0,97 pH 2;Germ: 25 °C (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| logD | 0.97 | pH 3;Germ: 25 °C | (1) ACD |
| logD | 0.97 | pH 4;Germ: 25 °C | (1) ACD |
| logD | 0.97 | pH 5;Germ: 25 °C | (1) ACD |
| logD | 0.97 | pH 6;Germ: 25 °C | (1) ACD |
| logD | 0.92 | pH 7;Germ: 25 °C | (1) ACD |
| logD | 0.61 | pH 8;Germ: 25 °C | (1) ACD |
| logD | -0.13 | pH 9;Germ: 25 °C | (1) ACD |
| logD | -0.79 | pH 10;Germ: 25 °C | (1) ACD |
| logP | 0,973±0,586 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 5,3 x 10-3 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 1;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 2;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 3;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 4;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 5;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH 6;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,8 x 10-3 g/L | pH 7;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,012 g/L | pH 8;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,066 g/L | pH 9;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,30 g/L | pH 10;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-3 g/L | pH ava nebuffered 6,37;Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 1,3 x 10-5 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 1;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 2;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 3;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 4;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 5;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH 6;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,4 x 10-5 mol/L | pH 7;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 2,9 x 10-5 mol/L | pH 8;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,6 x 10-4 mol/L | pH 9;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 7,4 x 10-4 mol/L | pH 10;Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Çareseriya Molar | 1,3 x 10-5 mol/L | pH ava nebuffered 6,37;Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 411.41 | ||
| pKa | 8,23±0,10 | Germahiya herî asîdî: 25 °C | (1) ACD |
| pKa | -1,90±0,20 | Germahiya herî bingehîn: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Density | 1,460±0,06 g/cm3 | Germ: 20 °C;Çapemenî: 760 Torr | (1) ACD |
| Volume Molar | 281,6±3,0 cm3/mol | Germ: 20 °C;Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 7 | (1) ACD | |
| H Qebûrker | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor / Qebûl Sum | 13 | (1) ACD | |
| logP | 0,973±0,586 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 411.41 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Çavkaniya Rewşa |
| Qada Rûyê Polar | 128 A2 | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1 H NMR
13 C NMR
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