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

• ChemBase编号: 587615
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(C(=O)N(Cc2n(cnn2)CCOC)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C17H19N7O3/c1-23(10-14-22-20-11-24(14)7-8-27-2)17(26)12-9-19-15(21-16(12)25)13-5-3-4-6-18-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,21,25)
• InChIKey: NJYWQSXAFABPJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.60962
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5383082
• LogD (pH = 7.4): 0.5381952
• Log P: 0.5384574
• 摩尔折射率: 109.8215 cm^3
• 极化性: 36.78984 Å^3
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.16
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 7