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

• ChemBase编号: 844023
• 分子式: C11H17N7O2S
• 平均质量: 311.36338
• 单一同位素质量: 311.11644382
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H17N7O2S/c1-6-8(7(2)14-10(20)13-6)9(19)12-4-5-21-11-15-16-17-18(11)3/h6H,4-5H2,1-3H3,(H,12,19)(H2,13,14,20)
• InChIKey: ZTCROOLQCKJJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2126968
• LogD (pH = 7.4): -1.2126988
• Log P: -1.2126962
• 摩尔折射率: 92.7721 cm^3
• 极化性: 29.534477 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.0
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 5