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

• ChemBase编号: 324763
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ncc(c(c1)O)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cnc(cc1O)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-27-18-8-22-12(7-17(18)26)9-25-5-4-15-16(10-25)24-19(23-15)13-3-2-11(20)6-14(13)21/h2-3,6-8H,4-5,9-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: JEFNRNRUJUYPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.394863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6897341
• LogD (pH = 7.4): 2.035824
• Log P: 2.0460427
• 摩尔折射率: 106.2428 cm^3
• 极化性: 36.68254 Å^3
• 极化表面积: 74.27 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: -0.33
• LOG S: -0.62
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4