6J0
概要
| 表記: | N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine |
| 別名: | (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine |
| 組成式: | C17 H19 F N6 |
| 電荷: | 0 |
| 化学式量: | 326.371 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-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine |
| OpenEye OEToolkits | 1.7.6 | N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-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 | Fc1cccc(c1)CCNCCNc2nc(ncc2)n3ccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23) |
| InChIKey | InChI | 1.03 | YCRYBRYYCUMKOD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1 |
| SMILES | CACTVS | 3.385 | Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3 |
