2-methyl-6-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 538718
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H27N7O2/c1-12-21-16(9-18(27)22-12)13-3-2-8-25(10-13)19(28)17-11-26(24-23-17)15-6-4-14(20)5-7-15/h9,11,13-15H,2-8,10,20H2,1H3,(H,21,22,27)/t13?,14-,15+
• InChIKey: VNLWNNOQDWWTDF-GOOCMWNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-(1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.231077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0154395
• LogD (pH = 7.4): -1.5831044
• Log P: 1.1877918
• 摩尔折射率: 115.9762 cm^3
• 极化性: 39.577106 Å^3
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.26
• LOG S: -1.39
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 3