methyl[(6-methylquinolin-5-yl)methyl][2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 826476
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: c1(c2c(nccc2)ccc1C)CN(CCSC)C
• Canonical SMILES: CSCCN(Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C15H20N2S/c1-12-6-7-15-13(5-4-8-16-15)14(12)11-17(2)9-10-18-3/h4-8H,9-11H2,1-3H3
• InChIKey: KGRUHHMAKYNXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylquinolin-5-yl)methyl][2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: methyl[(6-methylquinolin-5-yl)methyl][2-(methylsulfanyl)ethyl]amine
• 别名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06767489
• LogD (pH = 7.4): 1.5289675
• Log P: 3.3780878
• 摩尔折射率: 80.6891 cm^3
• 极化性: 32.60228 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.25
• LOG S: -2.87
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5