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

• ChemBase编号: 606750
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(nc(cc1O)CNCC(c1ncccc1)O)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCC(c1ccccn1)O
• InChI: InChI=1S/C19H21N3O2/c1-12-7-13(2)19-15(8-12)17(23)9-14(22-19)10-20-11-18(24)16-5-3-4-6-21-16/h3-9,18,20,24H,10-11H2,1-2H3,(H,22,23)
• InChIKey: VXIXBPCKXJZZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.547769
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.55598694
• LogD (pH = 7.4): 2.2054904
• Log P: 2.6041255
• 摩尔折射率: 92.7395 cm^3
• 极化性: 37.454025 Å^3
• 极化表面积: 78.27 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: 3
• Log P: 2.48
• LOG S: -1.37
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5