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

• ChemBase编号: 539734
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N3O/c1-3-14-20-8-12(9-21-14)15(23)22(2)10-11-6-4-5-7-13(11)16(17,18)19/h4-9H,3,10H2,1-2H3
• InChIKey: RZAAXMQYKXAFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0566916
• LogD (pH = 7.4): 3.0567036
• Log P: 3.0567038
• 摩尔折射率: 81.4317 cm^3
• 极化性: 29.36001 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4