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

• ChemBase编号: 682680
• 分子式: C18H13F3N4O
• 平均质量: 358.3172296
• 单一同位素质量: 358.10414572
• SMILES: C(c1cc(CNC(=O)c2cnc(nc2)c2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N4O/c19-18(20,21)15-3-1-2-12(8-15)9-25-17(26)14-10-23-16(24-11-14)13-4-6-22-7-5-13/h1-8,10-11H,9H2,(H,25,26)
• InChIKey: SJXYUUGEMNUMHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7797663
• LogD (pH = 7.4): 2.781694
• Log P: 2.7817194
• 摩尔折射率: 100.5379 cm^3
• 极化性: 33.23094 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.82
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5