6,8-dimethyl-2-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 685957
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(nc(cc1O)CNCCCNc1cnccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCCNc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-14-9-15(2)20-18(10-14)19(25)11-17(24-20)13-22-7-4-8-23-16-5-3-6-21-12-16/h3,5-6,9-12,22-23H,4,7-8,13H2,1-2H3,(H,24,25)
• InChIKey: FZIDUTXQXBFGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[3-(pyridin-3-ylamino)propyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[3-(pyridin-3-ylamino)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.586492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29624006
• LogD (pH = 7.4): 1.729263
• Log P: 2.610785
• 摩尔折射率: 101.7597 cm^3
• 极化性: 39.842026 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 2.41
• LOG S: -2.7
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7