2-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 643656
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(nc(cc1O)CNCc1nc(cc(n1)C)C)ccc(c2)C
• Canonical SMILES: Cc1nc(CNCc2cc(O)c3c(n2)ccc(c3)C)nc(c1)C
• InChI: InChI=1S/C18H20N4O/c1-11-4-5-16-15(6-11)17(23)8-14(22-16)9-19-10-18-20-12(2)7-13(3)21-18/h4-8,19H,9-10H2,1-3H3,(H,22,23)
• InChIKey: FMYWMYUOMMPIRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4216652
• LogD (pH = 7.4): 2.692542
• Log P: 2.6981099
• 摩尔折射率: 89.6978 cm^3
• 极化性: 35.870647 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 3.17
• LOG S: -3.15
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4