4-hydroxy-2-(pyridin-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 719811
• 分子式: C17H11F3N4O2
• 平均质量: 360.2900496
• 单一同位素质量: 360.08341027
• SMILES: n1c(c(C(=O)NCc2cc(c(c(c2)F)F)F)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H11F3N4O2/c18-12-4-9(5-13(19)14(12)20)6-23-16(25)11-8-22-15(24-17(11)26)10-2-1-3-21-7-10/h1-5,7-8H,6H2,(H,23,25)(H,22,24,26)
• InChIKey: BUYRQGMEQGEWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-3-yl-N-(3,4,5-trifluorobenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.746407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3332503
• LogD (pH = 7.4): 3.3409398
• Log P: 3.3412323
• 摩尔折射率: 97.5078 cm^3
• 极化性: 31.999666 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4