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

• ChemBase编号: 719278
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H19N7O/c1-2-8-24-12-21-23-15(24)11-18-16(25)13-9-19-17(20-10-13)22-14-6-4-3-5-7-14/h3-7,9-10,12H,2,8,11H2,1H3,(H,18,25)(H,19,20,22)
• InChIKey: PEBTVNQXGGPWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.719619
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.064364
• LogD (pH = 7.4): 1.0644844
• Log P: 1.0644879
• 摩尔折射率: 96.4095 cm^3
• 极化性: 34.94137 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.46
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7