1,3-dimethyl-2,6-dioxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 624828
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2cccc(c2)c2[nH]nnn2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N7O3/c1-21-11(7-12(23)22(2)15(21)25)14(24)16-8-9-4-3-5-10(6-9)13-17-19-20-18-13/h3-7H,8H2,1-2H3,(H,16,24)(H,17,18,19,20)
• InChIKey: QHIJQWVRJBRLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[3-(1H-tetrazol-5-yl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.291821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.448288
• LogD (pH = 7.4): -1.9569972
• Log P: -0.35854572
• 摩尔折射率: 101.7617 cm^3
• 极化性: 33.140972 Å^3
• 极化表面积: 124.18 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: 0.59
• LOG S: -2.19
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 4