3-{5-butyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-6-methoxyquinolin-2-ol

• ChemBase编号: 701173
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C2c3c([nH]cn3)CCN2CCCC)c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: CCCCN1CCc2c(C1c1cc3cc(OC)ccc3nc1O)nc[nH]2
• InChI: InChI=1S/C20H24N4O2/c1-3-4-8-24-9-7-17-18(22-12-21-17)19(24)15-11-13-10-14(26-2)5-6-16(13)23-20(15)25/h5-6,10-12,19H,3-4,7-9H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: MLBTVLVLXSGSQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.79483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0267942
• LogD (pH = 7.4): 2.562885
• Log P: 3.1600366
• 摩尔折射率: 101.2412 cm^3
• 极化性: 40.080666 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5