2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 826920
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(nc(cc1O)CN(C(c1ncccc1)COC)C)c(cc(c2)C)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C21H25N3O2/c1-14-9-15(2)21-17(10-14)20(25)11-16(23-21)12-24(3)19(13-26-4)18-7-5-6-8-22-18/h5-11,19H,12-13H2,1-4H3,(H,23,25)
• InChIKey: CZGIJPJRARBZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3085577
• LogD (pH = 7.4): 3.6239276
• Log P: 3.6303
• 摩尔折射率: 102.7854 cm^3
• 极化性: 41.221436 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -1.85
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6