2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 628027
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nc(ccc1O)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1nc(C)ccc1O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H22N2O2S/c1-13-3-8-17(21)16(18-13)12-19(9-10-20)11-14-4-6-15(22-2)7-5-14/h3-8,20-21H,9-12H2,1-2H3
• InChIKey: UIRPZWUVWWAQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.3970853
• LogD (pH = 7.4): 1.9403254
• Log P: 2.0261872
• 摩尔折射率: 92.1578 cm^3
• 极化性: 35.7855 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.379736
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.97
• LOG S: -3.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4