{[2-(2-methylpropoxy)-7-(methylsulfanyl)quinolin-3-yl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase编号: 330753
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1ccncc1)OCC(C)C
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1ccncc1)OCC(C)C
• InChI: InChI=1S/C21H25N3OS/c1-15(2)14-25-21-18(13-23-12-16-6-8-22-9-7-16)10-17-4-5-19(26-3)11-20(17)24-21/h4-11,15,23H,12-14H2,1-3H3
• InChIKey: ILCLHOVJVHSVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylpropoxy)-7-(methylsulfanyl)quinolin-3-yl]methyl}(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(2-methylpropoxy)-7-(methylsulfanyl)quinolin-3-yl]methyl}(pyridin-4-ylmethyl)amine
• 别名: 1-[2-isobutoxy-7-(methylthio)-3-quinolinyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0809278
• LogD (pH = 7.4): 3.8141282
• Log P: 4.505357
• 摩尔折射率: 108.9628 cm^3
• 极化性: 43.83109 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.08
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6