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

• ChemBase编号: 792588
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1c(n[nH]c1CNC(=O)c1cnc(nc1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N7O/c1-2-17-16-19-8-12(9-20-16)15(24)18-10-13-21-14(23-22-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,18,24)(H,17,19,20)(H,21,22,23)
• InChIKey: KIWSXSBQMLOCGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.050636
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.45694
• LogD (pH = 7.4): 1.3733237
• Log P: 1.4582232
• 摩尔折射率: 103.798 cm^3
• 极化性: 33.84146 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6