2-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 543969
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: C(Oc1ccc(CNC(=O)c2cnc(nc2)CC)cc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c1-2-13-19-8-11(9-20-13)14(22)21-7-10-3-5-12(6-4-10)23-15(16,17)18/h3-6,8-9H,2,7H2,1H3,(H,21,22)
• InChIKey: RRRMKGFWWZMPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[4-(trifluoromethoxy)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.180737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5209916
• LogD (pH = 7.4): 3.5210035
• Log P: 3.5210042
• 摩尔折射率: 73.6316 cm^3
• 极化性: 28.315456 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6