6-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 845894
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nc(nc(c1)O)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H17F2N5O/c1-10-21-12(7-17(26)22-10)8-25-5-4-15-16(9-25)24-18(23-15)13-3-2-11(19)6-14(13)20/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: VVRBXVOZSOEGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.568208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4102874
• LogD (pH = 7.4): 2.7660563
• Log P: 2.7733185
• 摩尔折射率: 103.5387 cm^3
• 极化性: 35.043064 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.1
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3