2-(ethylamino)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 345047
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C17H19N7O/c1-3-19-17-20-8-14(9-21-17)16(25)23-12(2)13-4-6-15(7-5-13)24-11-18-10-22-24/h4-12H,3H2,1-2H3,(H,23,25)(H,19,20,21)
• InChIKey: FNTUUZZEMFJCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8296995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1725838
• LogD (pH = 7.4): 1.1727685
• Log P: 1.172771
• 摩尔折射率: 98.153 cm^3
• 极化性: 35.67076 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.45
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6