4RP
概要
| 表記: | N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine |
| 組成式: | C16 H17 Cl2 N5 |
| 電荷: | 0 |
| 化学式量: | 350.246 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 | N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine |
| OpenEye OEToolkits | 1.9.2 | N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine |
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 | c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3Cl |
| InChI | InChI | 1.03 | InChI=1S/C16H17Cl2N5/c17-12-7-11(8-13(18)9-12)10-19-4-2-6-21-16-22-14-3-1-5-20-15(14)23-16/h1,3,5,7-9,19H,2,4,6,10H2,(H2,20,21,22,23) |
| InChIKey | InChI | 1.03 | JOBYCWUVGFAKEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)Cl |
