AKQ
概要
| 表記: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide |
| 別名: | (2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide |
| 組成式: | C17 H18 Cl N5 O2 |
| 電荷: | 0 |
| 化学式量: | 359.81 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | KNBYFXZNSOENGW-LKFCYVNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(c2cc(ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl |
