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

• ChemBase编号: 523147
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(c(cc1OC)F)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H21FN4O2/c1-26-17-8-14(15(21)9-18(17)27-2)20-19-16(23-12-24-19)5-7-25(20)11-13-4-3-6-22-10-13/h3-4,6,8-10,12,20H,5,7,11H2,1-2H3,(H,23,24)
• InChIKey: PXDAUAJMPYHCFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98923635
• LogD (pH = 7.4): 1.8255547
• Log P: 1.8794221
• 摩尔折射率: 100.2872 cm^3
• 极化性: 38.21324 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.31
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5