S8F
概要
| 表記: | 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine |
| 別名: | N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE |
| 組成式: | C17 H18 F N5 |
| 電荷: | 0 |
| 化学式量: | 311.357 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 | 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine |
| OpenEye OEToolkits | 1.7.6 | 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine |
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)CCCNCc2nc(ncc2)n3ccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2 |
| InChIKey | InChI | 1.03 | MFPWDFATUAKLEA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1 |
| SMILES | CACTVS | 3.385 | Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3 |
