N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 543626
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H24N8O/c1-2-14(15-10-25-9-3-8-20-18(25)22-15)21-17(27)16-11-26(24-23-16)13-6-4-12(19)5-7-13/h3,8-14H,2,4-7,19H2,1H3,(H,21,27)/t12-,13+,14?
• InChIKey: PPTCJFJMZNGBIV-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.67547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5115197
• LogD (pH = 7.4): -2.2220488
• Log P: 0.33605668
• 摩尔折射率: 113.1026 cm^3
• 极化性: 38.099983 Å^3
• 极化表面积: 116.02 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: -0.18
• LOG S: -3.04
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 5