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

• ChemBase编号: 560290
• 分子式: C21H22N4S2
• 平均质量: 394.55618
• 单一同位素质量: 394.12858872
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCCCn1cncc1)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCCCn1cncc1)c1cccs1
• InChI: InChI=1S/C21H22N4S2/c1-26-18-6-5-16-12-17(14-22-7-3-9-25-10-8-23-15-25)21(24-19(16)13-18)20-4-2-11-27-20/h2,4-6,8,10-13,15,22H,3,7,9,14H2,1H3
• InChIKey: PEVOFDCJRQEGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 3-(1H-imidazol-1-yl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34856993
• LogD (pH = 7.4): 1.5926011
• Log P: 4.094577
• 摩尔折射率: 114.4462 cm^3
• 极化性: 46.731625 Å^3
• 极化表面积: 42.74 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: 3.88
• LOG S: -5.14
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7