N,N,7-trimethyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-amine

• ChemBase编号: 588431
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCC(C)C)N(C)C
• Canonical SMILES: CC(CNCc1cc2ccc(cc2nc1N(C)C)C)C
• InChI: InChI=1S/C17H25N3/c1-12(2)10-18-11-15-9-14-7-6-13(3)8-16(14)19-17(15)20(4)5/h6-9,12,18H,10-11H2,1-5H3
• InChIKey: QBVRWZISDQGKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7-trimethyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-amine
• IUPAC传统名: N,N,7-trimethyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-amine
• 别名: 3-[(isobutylamino)methyl]-N,N,7-trimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94727457
• LogD (pH = 7.4): 2.0766566
• Log P: 4.149475
• 摩尔折射率: 86.7548 cm^3
• 极化性: 34.357918 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.76
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3