2-{[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 652257
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(c(cc(n1)CN(Cc1cnccc1)CCOC)O)c(ccc2C)C
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)c(C)ccc2C)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-15-6-7-16(2)21-20(15)19(25)11-18(23-21)14-24(9-10-26-3)13-17-5-4-8-22-12-17/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,25)
• InChIKey: GQGVRJFAYTYWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.355559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4445682
• LogD (pH = 7.4): 3.2998517
• Log P: 3.3368719
• 摩尔折射率: 103.5623 cm^3
• 极化性: 41.221428 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.77
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7