6,8-dimethyl-2-({[2-(1-methylpyrrolidin-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 635898
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c12c(nc(cc1O)CNCCC1N(CCC1)C)c(cc(c2)C)C
• Canonical SMILES: CN1CCCC1CCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H27N3O/c1-13-9-14(2)19-17(10-13)18(23)11-15(21-19)12-20-7-6-16-5-4-8-22(16)3/h9-11,16,20H,4-8,12H2,1-3H3,(H,21,23)
• InChIKey: KKLCHODRTNBCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[2-(1-methylpyrrolidin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[2-(1-methylpyrrolidin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[2-(1-methylpyrrolidin-2-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.723905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6314478
• LogD (pH = 7.4): 0.41961083
• Log P: 2.61178
• 摩尔折射率: 94.8641 cm^3
• 极化性: 38.187798 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.43
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5