2-({[2-(diethylamino)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 854136
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c12c(nc(cc1O)CNCCN(CC)CC)ccc(c2)C
• Canonical SMILES: CCN(CCNCc1cc(O)c2c(n1)ccc(c2)C)CC
• InChI: InChI=1S/C17H25N3O/c1-4-20(5-2)9-8-18-12-14-11-17(21)15-10-13(3)6-7-16(15)19-14/h6-7,10-11,18H,4-5,8-9,12H2,1-3H3,(H,19,21)
• InChIKey: FHFJWXSLJGDOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(diethylamino)ethyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[2-(diethylamino)ethyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[2-(diethylamino)ethyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.327143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59755754
• LogD (pH = 7.4): 0.91460085
• Log P: 2.4412398
• 摩尔折射率: 87.2435 cm^3
• 极化性: 35.316547 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.45
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7