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

• ChemBase编号: 666959
• 分子式: C18H13F3N4O2
• 平均质量: 374.3166296
• 单一同位素质量: 374.09906034
• SMILES: n1c(c(C(=O)NCc2c(C(F)(F)F)cccc2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H13F3N4O2/c19-18(20,21)14-4-2-1-3-12(14)9-24-16(26)13-10-23-15(25-17(13)27)11-5-7-22-8-6-11/h1-8,10H,9H2,(H,24,26)(H,23,25,27)
• InChIKey: NHWWPALXXVWMJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.776886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7769682
• LogD (pH = 7.4): 3.7784457
• Log P: 3.778644
• 摩尔折射率: 102.8323 cm^3
• 极化性: 33.905067 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5