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

• ChemBase编号: 626217
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ccc(cc1)CCN)c1c(cc(cc1)F)F
• Canonical SMILES: NCCc1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N4/c22-16-5-6-17(18(23)11-16)21-25-19-8-10-27(13-20(19)26-21)12-15-3-1-14(2-4-15)7-9-24/h1-6,11H,7-10,12-13,24H2,(H,25,26)
• InChIKey: QANMJCYXNRLUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8136986
• LogD (pH = 7.4): 0.49089038
• Log P: 3.0579095
• 摩尔折射率: 113.7062 cm^3
• 极化性: 39.51568 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5