5-(4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-8-methoxy-2-methylquinoline

• ChemBase编号: 424884
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(c2c3c(nc(cc3)C)c(cc2)OC)cc1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C23H22N4O/c1-14-3-8-18-17(9-10-20(28-2)22(18)27-14)15-4-6-16(7-5-15)21-23-19(11-12-24-21)25-13-26-23/h3-10,13,21,24H,11-12H2,1-2H3,(H,25,26)
• InChIKey: UDBZFEYEIZXSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-8-methoxy-2-methylquinoline
• IUPAC传统名: 5-(4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-8-methoxy-2-methylquinoline
• 别名: 8-methoxy-2-methyl-5-[4-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)phenyl]quinoline

理论计算性质

JChem

• Acid pKa: 13.559978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7207386
• LogD (pH = 7.4): 2.48124
• Log P: 2.9656568
• 摩尔折射率: 109.2651 cm^3
• 极化性: 44.926533 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3