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

• ChemBase编号: 555567
• 分子式: C18H14F2N4O3
• 平均质量: 372.3255664
• 单一同位素质量: 372.10339677
• SMILES: n1c(c(C(=O)NCc2cc(OC(F)F)ccc2)cnc1c1cnccc1)O
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1cnc(nc1O)c1cccnc1)F
• InChI: InChI=1S/C18H14F2N4O3/c19-18(20)27-13-5-1-3-11(7-13)8-23-16(25)14-10-22-15(24-17(14)26)12-4-2-6-21-9-12/h1-7,9-10,18H,8H2,(H,23,25)(H,22,24,26)
• InChIKey: HTOMGMIRNQACAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.747056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.502468
• LogD (pH = 7.4): 3.5101576
• Log P: 3.5104501
• 摩尔折射率: 103.3307 cm^3
• 极化性: 34.83918 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6