N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 571237
• 分子式: C15H13F4N3O
• 平均质量: 327.2768328
• 单一同位素质量: 327.09947493
• SMILES: c1(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c1-8-12(7-20-9(2)22-8)14(23)21-6-10-3-4-11(5-13(10)16)15(17,18)19/h3-5,7H,6H2,1-2H3,(H,21,23)
• InChIKey: DJIVBMRBKORYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5195863
• LogD (pH = 7.4): 2.519842
• Log P: 2.5198455
• 摩尔折射率: 76.716 cm^3
• 极化性: 27.309711 Å^3
• 极化表面积: 54.88 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: 2.14
• LOG S: -3.41
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4