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

• ChemBase编号: 369652
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: C(c1cc(CCNC(=O)c2cnc(nc2)CC)ccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c1-2-14-21-9-12(10-22-14)15(23)20-7-6-11-4-3-5-13(8-11)16(17,18)19/h3-5,8-10H,2,6-7H2,1H3,(H,20,23)
• InChIKey: UEHSPVAMVYEZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.095404
• LogD (pH = 7.4): 3.0954156
• Log P: 3.0954165
• 摩尔折射率: 81.29 cm^3
• 极化性: 29.362093 Å^3
• 极化表面积: 54.88 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: 3.33
• LOG S: -4.4
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5