6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 331307
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c12c(nc(cc1O)CNC(c1ncccc1)C(C)C)ccc(c2)C
• Canonical SMILES: CC(C(c1ccccn1)NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H23N3O/c1-13(2)20(18-6-4-5-9-21-18)22-12-15-11-19(24)16-10-14(3)7-8-17(16)23-15/h4-11,13,20,22H,12H2,1-3H3,(H,23,24)
• InChIKey: QQPCABZYJIZJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-{[(2-methyl-1-pyridin-2-ylpropyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.247874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5882244
• LogD (pH = 7.4): 3.8954034
• Log P: 4.0251093
• 摩尔折射率: 95.1502 cm^3
• 极化性: 38.800846 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -2.52
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5