2-{[(5-ethylpyridin-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 448850
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: n1c(CN(Cc2ccc(SC)cc2)CCO)ccc(c1)CC
• Canonical SMILES: OCCN(Cc1ccc(cn1)CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2OS/c1-3-15-4-7-17(19-12-15)14-20(10-11-21)13-16-5-8-18(22-2)9-6-16/h4-9,12,21H,3,10-11,13-14H2,1-2H3
• InChIKey: APEUJDHDZCKNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-ethylpyridin-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-ethylpyridin-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(5-ethylpyridin-2-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.5918665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8440934
• LogD (pH = 7.4): 3.2389486
• Log P: 3.3990204
• 摩尔折射率: 95.2276 cm^3
• 极化性: 37.043114 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -1.99
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8