({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 617200
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1ncc(nc1)C)OCCSc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCc1cnc(cn1)C)OCCSc1ccccc1
• InChI: InChI=1S/C24H23FN4OS/c1-17-13-28-21(16-27-17)15-26-14-19-11-18-7-8-20(25)12-23(18)29-24(19)30-9-10-31-22-5-3-2-4-6-22/h2-8,11-13,16,26H,9-10,14-15H2,1H3
• InChIKey: ZZYICONMBHVJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: ({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• 别名: ({7-fluoro-2-[2-(phenylthio)ethoxy]-3-quinolinyl}methyl)[(5-methyl-2-pyrazinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.572647
• LogD (pH = 7.4): 3.83206
• Log P: 3.9409604
• 摩尔折射率: 121.6396 cm^3
• 极化性: 48.367332 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.66
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 9