N-methyl-2-(phenylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 554096
• 分子式: C20H17F3N4O
• 平均质量: 386.3703896
• 单一同位素质量: 386.13544584
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O/c1-27(13-14-7-5-6-10-17(14)20(21,22)23)18(28)15-11-24-19(25-12-15)26-16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,24,25,26)
• InChIKey: MGATZYUKCOZDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[2-(trifluoromethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.068756
• LogD (pH = 7.4): 4.0687594
• Log P: 4.0687613
• 摩尔折射率: 100.6126 cm^3
• 极化性: 36.416214 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6