6-methyl-5-{1-[3-(methylsulfanyl)propyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 381407
• 分子式: C17H19N3S
• 平均质量: 297.41786
• 单一同位素质量: 297.12996862
• SMILES: c1(c2c3c(nccc3)ccc2C)n(ccn1)CCCSC
• Canonical SMILES: CSCCCn1ccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H19N3S/c1-13-6-7-15-14(5-3-8-18-15)16(13)17-19-9-11-20(17)10-4-12-21-2/h3,5-9,11H,4,10,12H2,1-2H3
• InChIKey: KUHXVTQQPHQGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{1-[3-(methylsulfanyl)propyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 6-methyl-5-{1-[3-(methylsulfanyl)propyl]imidazol-2-yl}quinoline
• 别名: 6-methyl-5-{1-[3-(methylthio)propyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2262497
• LogD (pH = 7.4): 3.7657743
• Log P: 3.7825346
• 摩尔折射率: 99.8109 cm^3
• 极化性: 36.22217 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.89
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5