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

• ChemBase编号: 844313
• 分子式: C15H13F4N3O3
• 平均质量: 359.2756328
• 单一同位素质量: 359.08930417
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(C(F)(F)F)ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O3/c1-21-11(6-12(23)22(2)14(21)25)13(24)20-7-8-5-9(16)3-4-10(8)15(17,18)19/h3-6H,7H2,1-2H3,(H,20,24)
• InChIKey: HNLFGDYLCJREMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3814445
• LogD (pH = 7.4): 1.3814424
• Log P: 1.3814446
• 摩尔折射率: 80.5896 cm^3
• 极化性: 28.871714 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 4