[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 768982
• 分子式: C22H24N4S2
• 平均质量: 408.58276
• 单一同位素质量: 408.14423879
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCCn1nc(cc1C)C)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCCn1nc(cc1C)C)c1cccs1
• InChI: InChI=1S/C22H24N4S2/c1-15-11-16(2)26(25-15)9-8-23-14-18-12-17-6-7-19(27-3)13-20(17)24-22(18)21-5-4-10-28-21/h4-7,10-13,23H,8-9,14H2,1-3H3
• InChIKey: MUDQDKCLGPWZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5811088
• LogD (pH = 7.4): 2.9221168
• Log P: 4.6882024
• 摩尔折射率: 130.3739 cm^3
• 极化性: 48.40601 Å^3
• 极化表面积: 42.74 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: 4.93
• LOG S: -5.89
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6