4JX
概要
| 表記: | N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 組成式: | C19 H24 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 340.419 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-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 5,7-dimethyl-N-[(1R,3S)-5-oxidanyl-2-adamantyl]pyrazolo[1,5-a]pyrimidine-3-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 |
| SMILES | ACDLabs | 12.01 | Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5 |
| InChI | InChI | 1.03 | InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19- |
| InChIKey | InChI | 1.03 | XAKHQMQFIBQWBI-VTPCDMJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)n2ncc(C(=O)NC3[CH]4CC5C[CH]3CC(O)(C5)C4)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(n2c(n1)c(cn2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(n2c(n1)c(cn2)C(=O)NC3C4CC5CC3CC(C5)(C4)O)C |
