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

• ChemBase编号: 314197
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(n(cnn1)CCOC)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H17N7O2/c1-25-6-5-23-11-21-22-14(23)10-20-16(24)13-8-18-15(19-9-13)12-3-2-4-17-7-12/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,24)
• InChIKey: GSSORFWEOIEPHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912189
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0896013
• LogD (pH = 7.4): -1.0812757
• Log P: -1.0811671
• 摩尔折射率: 103.0024 cm^3
• 极化性: 34.305202 Å^3
• 极化表面积: 107.71 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: 7
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.31
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 7