2-ethyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 851860
• 分子式: C15H13F4N3O
• 平均质量: 327.2768328
• 单一同位素质量: 327.09947493
• SMILES: C(c1cc(cc(c1)CNC(=O)c1cnc(nc1)CC)F)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c1-2-13-20-7-10(8-21-13)14(23)22-6-9-3-11(15(17,18)19)5-12(16)4-9/h3-5,7-8H,2,6H2,1H3,(H,22,23)
• InChIKey: SZBFKSHEEUSKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-fluoro-5-(trifluoromethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.124599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.968075
• LogD (pH = 7.4): 2.9680867
• Log P: 2.9680877
• 摩尔折射率: 76.7514 cm^3
• 极化性: 27.378399 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.21
• LOG S: -3.47
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5