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

• ChemBase编号: 631620
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1(c(nnn1)CNC(=O)c1c(nc(nc1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N8O/c1-11-13(9-18-16(19-11)23(2)3)15(25)17-10-14-20-21-22-24(14)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,17,25)
• InChIKey: YAUNXLMHZUMQHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.87632626
• LogD (pH = 7.4): 0.8773032
• Log P: 0.87731576
• 摩尔折射率: 96.538 cm^3
• 极化性: 34.752995 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5