3-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyridine

• ChemBase编号: 490397
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(nccc1)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ncccc1CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O/c1-26-19-12(3-2-7-22-19)10-25-8-6-16-17(11-25)24-18(23-16)14-5-4-13(20)9-15(14)21/h2-5,7,9H,6,8,10-11H2,1H3,(H,23,24)
• InChIKey: YTGKPWZISVKMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyridine
• IUPAC传统名: 3-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyridine
• 别名: 2-(2,4-difluorophenyl)-5-[(2-methoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.140419
• LogD (pH = 7.4): 2.839311
• Log P: 2.8625937
• 摩尔折射率: 105.0976 cm^3
• 极化性: 36.043594 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4