[(4-methyl-1H-imidazol-2-yl)methyl]({[2-(2-methylpropoxy)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 481709
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1nc(c[nH]1)C)OCC(C)C
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1[nH]cc(n1)C)OCC(C)C
• InChI: InChI=1S/C20H26N4OS/c1-13(2)12-25-20-16(10-21-11-19-22-9-14(3)23-19)7-15-5-6-17(26-4)8-18(15)24-20/h5-9,13,21H,10-12H2,1-4H3,(H,22,23)
• InChIKey: YEDPLBJCIJHLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5679097
• LogD (pH = 7.4): 3.7216396
• Log P: 3.8090956
• 摩尔折射率: 107.993 cm^3
• 极化性: 43.279106 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.08
• LOG S: -5.35
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6