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

• ChemBase编号: 845282
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(ncnn1C)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C18H21N7O2/c1-11(2)7-14(16-21-10-22-25(16)3)23-17(26)13-9-20-15(24-18(13)27)12-5-4-6-19-8-12/h4-6,8-11,14H,7H2,1-3H3,(H,23,26)(H,20,24,27)
• InChIKey: GBFAEFWGLRZENS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.421265
• LogD (pH = 7.4): 2.428992
• Log P: 2.429287
• 摩尔折射率: 122.4306 cm^3
• 极化性: 37.883923 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6