4-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 425172
• 分子式: C14H12F3N3O
• 平均质量: 295.2597896
• 单一同位素质量: 295.09324668
• SMILES: C(c1cc(CNC(=O)c2c(ncnc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cncnc1C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c1-9-12(7-18-8-20-9)13(21)19-6-10-3-2-4-11(5-10)14(15,16)17/h2-5,7-8H,6H2,1H3,(H,19,21)
• InChIKey: JBUWEISFWGCXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[3-(trifluoromethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.04

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.200481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8577207
• LogD (pH = 7.4): 1.8577427
• Log P: 1.8577436
• 摩尔折射率: 71.8752 cm^3
• 极化性: 25.734705 Å^3
• 极化表面积: 54.88 Å^2