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

• ChemBase编号: 839200
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCCc1ccccc1)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNCCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H25N3/c1-16-9-10-18-14-19(21(24(2)3)23-20(18)13-16)15-22-12-11-17-7-5-4-6-8-17/h4-10,13-14,22H,11-12,15H2,1-3H3
• InChIKey: AZRDMBNHHROICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7470863
• LogD (pH = 7.4): 3.0113006
• Log P: 4.9183064
• 摩尔折射率: 102.3782 cm^3
• 极化性: 40.227978 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.1
• LOG S: -5.05
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5