2OO
概要
| 表記: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol |
| 組成式: | C17 H19 N7 O |
| 電荷: | 0 |
| 化学式量: | 337.379 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol |
| OpenEye OEToolkits | 1.7.6 | 4-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methyl-but-3-yn-2-ol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N |
| InChI | InChI | 1.03 | InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23) |
| InChIKey | InChI | 1.03 | NDZPPXQOOUNQTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O |
| SMILES | CACTVS | 3.385 | CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O |
