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

• ChemBase编号: 542804
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H19N7O3/c1-11(15-23-20-10-24(15)6-7-27-2)21-16(25)13-9-19-14(22-17(13)26)12-4-3-5-18-8-12/h3-5,8-11H,6-7H2,1-2H3,(H,21,25)(H,19,22,26)
• InChIKey: GHFGFWUDQYWNAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742039
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.43216485
• LogD (pH = 7.4): 0.43995738
• Log P: 0.44025323
• 摩尔折射率: 109.7907 cm^3
• 极化性: 36.783287 Å^3
• 极化表面积: 127.94 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: 2
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 7