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

• ChemBase编号: 529532
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-2-7-23-11-21-22-14(23)10-20-16(24)13-8-18-15(19-9-13)12-3-5-17-6-4-12/h3-6,8-9,11H,2,7,10H2,1H3,(H,20,24)
• InChIKey: CUWOMIKYLGXTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12117892
• LogD (pH = 7.4): -0.11913541
• Log P: -0.11910817
• 摩尔折射率: 101.2315 cm^3
• 极化性: 33.585354 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.93
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6