2-(pyridin-4-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 838481
• 分子式: C19H15F3N4O
• 平均质量: 372.3438096
• 单一同位素质量: 372.11979578
• SMILES: C(c1cc(CCNC(=O)c2cnc(nc2)c2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O/c20-19(21,22)16-3-1-2-13(10-16)4-9-24-18(27)15-11-25-17(26-12-15)14-5-7-23-8-6-14/h1-3,5-8,10-12H,4,9H2,(H,24,27)
• InChIKey: OJQQCOKKGMRLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(4-pyridinyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.054064
• LogD (pH = 7.4): 3.0559936
• Log P: 3.056019
• 摩尔折射率: 105.2929 cm^3
• 极化性: 35.05628 Å^3
• 极化表面积: 67.77 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: 2.28
• LOG S: -3.86
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6