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

• ChemBase编号: 688384
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(nc(cc1O)CN(C(c1ncncc1)C)C)c(cc(c2)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H22N4O/c1-12-7-13(2)19-16(8-12)18(24)9-15(22-19)10-23(4)14(3)17-5-6-20-11-21-17/h5-9,11,14H,10H2,1-4H3,(H,22,24)
• InChIKey: NWJCKBXCFNFHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.536308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9702704
• LogD (pH = 7.4): 3.3208797
• Log P: 3.3282454
• 摩尔折射率: 95.3117 cm^3
• 极化性: 37.79633 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.93
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4