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

• ChemBase编号: 460932
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(nc(cc1O)CNCc1ncccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCc1ccccn1
• InChI: InChI=1S/C18H19N3O/c1-12-7-13(2)18-16(8-12)17(22)9-15(21-18)11-19-10-14-5-3-4-6-20-14/h3-9,19H,10-11H2,1-2H3,(H,21,22)
• InChIKey: HJLAHAQUHHSQLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0092273
• LogD (pH = 7.4): 3.0253332
• Log P: 3.0822713
• 摩尔折射率: 86.7019 cm^3
• 极化性: 35.02739 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -1.66
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4