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

• ChemBase编号: 464682
• 分子式: C18H14F2N4O3
• 平均质量: 372.3255664
• 单一同位素质量: 372.10339677
• SMILES: n1c(c(C(=O)NCc2c(c(c(cc2)OC)F)F)cnc1c1cnccc1)O
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H14F2N4O3/c1-27-13-5-4-10(14(19)15(13)20)8-23-17(25)12-9-22-16(24-18(12)26)11-3-2-6-21-7-11/h2-7,9H,8H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: PTYVHOWTJXJASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.745064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9901955
• LogD (pH = 7.4): 2.9978843
• Log P: 2.9981775
• 摩尔折射率: 103.7546 cm^3
• 极化性: 34.773117 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5