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

• ChemBase编号: 859279
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: C(=O)(c1cnc(nc1)C)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N3O/c1-10-19-7-12(8-20-10)14(22)21(2)9-11-3-5-13(6-4-11)15(16,17)18/h3-8H,9H2,1-2H3
• InChIKey: ZAPCAVFZJMLBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: N,2-dimethyl-N-[4-(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): 2.4077156
• LogD (pH = 7.4): 2.4077337
• Log P: 2.407734
• 摩尔折射率: 76.8048 cm^3
• 极化性: 27.546093 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4