(1H-imidazol-2-ylmethyl)({[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})methylamine

• ChemBase编号: 421927
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN(Cc1ncc[nH]1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H24N4OS/c1-27(15-22-24-9-10-25-22)14-18-11-16-7-8-20(29-3)13-21(16)26-23(18)17-5-4-6-19(12-17)28-2/h4-13H,14-15H2,1-3H3,(H,24,25)
• InChIKey: KCJIGZQMMSRNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl){[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7626872
• LogD (pH = 7.4): 4.0686097
• Log P: 4.2550883
• 摩尔折射率: 119.4027 cm^3
• 极化性: 48.857567 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.24
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7