2-methyl-3-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)quinolin-4-ol

• ChemBase编号: 443282
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12nc[nH]c2CCNC1(CCc1c(c2c(nc1C)cccc2)O)C
• Canonical SMILES: Cc1nc2ccccc2c(c1CCC1(C)NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C19H22N4O/c1-12-13(17(24)14-5-3-4-6-15(14)23-12)7-9-19(2)18-16(8-10-22-19)20-11-21-18/h3-6,11,22H,7-10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: SCDAMAADONJREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12832
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23785804
• LogD (pH = 7.4): 1.3135116
• Log P: 2.3136694
• 摩尔折射率: 93.957 cm^3
• 极化性: 37.42564 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.75
• LOG S: -2.89
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3