2-(dimethylamino)-4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 335269
• 分子式: C10H14N8O
• 平均质量: 262.27116
• 单一同位素质量: 262.12905711
• SMILES: c1(nc(c(C(=O)NCc2nnn[nH]2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C10H14N8O/c1-6-7(4-12-10(13-6)18(2)3)9(19)11-5-8-14-16-17-15-8/h4H,5H2,1-3H3,(H,11,19)(H,14,15,16,17)
• InChIKey: GJPHYXQHMYASRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.117449
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1059022
• LogD (pH = 7.4): -2.50721
• Log P: -1.157055
• 摩尔折射率: 71.8637 cm^3
• 极化性: 24.602455 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.19
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4