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

• ChemBase编号: 839325
• 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)NCc1n(nnn1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2nnnn2c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N7O3/c1-20-11(8-13(23)21(2)15(20)25)14(24)16-9-12-17-18-19-22(12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,24)
• InChIKey: ZVRWYXHKXOQQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52851516
• LogD (pH = 7.4): -0.5285158
• Log P: -0.528515
• 摩尔折射率: 90.6614 cm^3
• 极化性: 33.138783 Å^3
• 极化表面积: 113.32 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: 1
• Log P: 0.71
• LOG S: -2.29
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 4