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

• ChemBase编号: 441834
• 分子式: C13H19N9O
• 平均质量: 317.34966
• 单一同位素质量: 317.17125627
• SMILES: c1(nc(c(C(=O)NCc2nnn[nH]2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C13H19N9O/c1-9-10(12(23)14-8-11-17-19-20-18-11)7-15-13(16-9)22-5-3-21(2)4-6-22/h7H,3-6,8H2,1-2H3,(H,14,23)(H,17,18,19,20)
• InChIKey: FZEUWMOENYUROK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.112748
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.037721
• LogD (pH = 7.4): -2.77127
• Log P: -3.0032496
• 摩尔折射率: 87.9138 cm^3
• 极化性: 30.89281 Å^3
• 极化表面积: 115.82 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: 7
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.5
• 极化表面积: 115.82 Å^2
• 可自由旋转的化学键: 4