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

• ChemBase编号: 704790
• 分子式: C19H20F2N6
• 平均质量: 370.3991064
• 单一同位素质量: 370.17175111
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(nc1)NCC)c1c(cc(cc1)F)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N6/c1-2-22-19-23-8-12(9-24-19)10-27-6-5-16-17(11-27)26-18(25-16)14-4-3-13(20)7-15(14)21/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: RQNKUODGPPUXMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5553287
• LogD (pH = 7.4): 2.0421453
• Log P: 2.2283416
• 摩尔折射率: 112.0305 cm^3
• 极化性: 37.460228 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.24
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5