6,8-dimethyl-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol

• ChemBase编号: 715572
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(nc(cc1O)CN(Cc1cnc(nc1)NC)C)c(cc(c2)C)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C19H23N5O/c1-12-5-13(2)18-16(6-12)17(25)7-15(23-18)11-24(4)10-14-8-21-19(20-3)22-9-14/h5-9H,10-11H2,1-4H3,(H,23,25)(H,20,21,22)
• InChIKey: IYNMGCAZKNTHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9929065
• LogD (pH = 7.4): 2.7978032
• Log P: 2.8295734
• 摩尔折射率: 101.4798 cm^3
• 极化性: 38.92085 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 3.0
• LOG S: -3.21
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5