N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 782065
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nnc1)CNC(=O)c1c(nc(nc1)c1cnccc1)O)C1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H21N7O2/c27-18(15-10-21-17(24-19(15)28)13-5-4-8-20-9-13)22-11-16-25-23-12-26(16)14-6-2-1-3-7-14/h4-5,8-10,12,14H,1-3,6-7,11H2,(H,22,27)(H,21,24,28)
• InChIKey: QHJXMABJQNFZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.741028
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7232316
• LogD (pH = 7.4): 1.7310286
• Log P: 1.7313248
• 摩尔折射率: 115.2675 cm^3
• 极化性: 39.00809 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5