IKU
概要
表記: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
組成式: | C17 H24 N8 |
電荷: | 0 |
化学式量: | 340.426 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 | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
OpenEye OEToolkits | 2.0.7 | 5,8-dimethyl-2-[2-[2-methyl-5-[(2~{S})-2-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine |
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 | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1C |
InChI | InChI | 1.03 | InChI=1S/C17H24N8/c1-11-6-5-9-24(11)17-20-15(23(4)22-17)8-7-14-19-16-13(3)18-10-12(2)25(16)21-14/h10-11H,5-9H2,1-4H3 |
InChIKey | InChI | 1.03 | QOZXHVLVJINRFE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
SMILES | CACTVS | 3.385 | C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4C)C |