N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332175
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H27N7O/c1-12-15-3-2-4-16(15)23-18(22-12)9-10-21-19(27)17-11-26(25-24-17)14-7-5-13(20)6-8-14/h11,13-14H,2-10,20H2,1H3,(H,21,27)/t13-,14+
• InChIKey: DMEFSCMIZLJOTH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2098587
• LogD (pH = 7.4): -1.8272858
• Log P: 0.82026905
• 摩尔折射率: 113.7986 cm^3
• 极化性: 38.78826 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5