4,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 464622
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O2/c1-6-4-9(14(15,16)17)22-10(19-6)5-18-12(23)11-7(2)20-13(24)21-8(11)3/h4,7H,5H2,1-3H3,(H,18,23)(H2,20,21,24)
• InChIKey: JSMCNCVLGONGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24293521
• LogD (pH = 7.4): 0.24292056
• Log P: 0.24294291
• 摩尔折射率: 79.7519 cm^3
• 极化性: 28.967737 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3