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

• ChemBase编号: 610918
• 分子式: C20H20F2N4
• 平均质量: 354.3964064
• 单一同位素质量: 354.1656031
• SMILES: c1(nc2c([nH]1)CCN(C2)CCc1nc(ccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)CCc1cccc(n1)C
• InChI: InChI=1S/C20H20F2N4/c1-13-3-2-4-15(23-13)7-9-26-10-8-18-19(12-26)25-20(24-18)16-6-5-14(21)11-17(16)22/h2-6,11H,7-10,12H2,1H3,(H,24,25)
• InChIKey: KBBJECKRUCQPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47424534
• LogD (pH = 7.4): 2.3497794
• Log P: 2.8756623
• 摩尔折射率: 107.0896 cm^3
• 极化性: 37.029453 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4