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

• ChemBase编号: 794205
• 分子式: C15H14F3N3O4
• 平均质量: 357.2845696
• 单一同位素质量: 357.0936406
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(OC(F)(F)F)cccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ccccc2OC(F)(F)F)n(c(=O)n1C)C
• InChI: InChI=1S/C15H14F3N3O4/c1-20-10(7-12(22)21(2)14(20)24)13(23)19-8-9-5-3-4-6-11(9)25-15(16,17)18/h3-7H,8H2,1-2H3,(H,19,23)
• InChIKey: SUDJNMRMDJBGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.182284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7920057
• LogD (pH = 7.4): 1.7920052
• Log P: 1.7920058
• 摩尔折射率: 77.4698 cm^3
• 极化性: 29.790827 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 5