N-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}cyclopropanamine

• ChemBase编号: 370855
• 分子式: C18H18N2S
• 平均质量: 294.41392
• 单一同位素质量: 294.11906959
• SMILES: n1c(c(cc2c1c(ccc2)C)CNC1CC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNC1CC1
• InChI: InChI=1S/C18H18N2S/c1-12-4-2-5-13-10-14(11-19-15-7-8-15)18(20-17(12)13)16-6-3-9-21-16/h2-6,9-10,15,19H,7-8,11H2,1H3
• InChIKey: YLGRRJVBTBLXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}cyclopropanamine
• 别名: N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2950976
• LogD (pH = 7.4): 2.3304582
• Log P: 4.478459
• 摩尔折射率: 87.1338 cm^3
• 极化性: 36.613503 Å^3
• 极化表面积: 24.92 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.0
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4