2-({[2-(methylamino)pyridin-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethan-1-ol

• ChemBase编号: 367445
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(nccc1)NC)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cccnc1NC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H23N3OS/c1-18-17-15(4-3-9-19-17)13-20(10-11-21)12-14-5-7-16(22-2)8-6-14/h3-9,21H,10-13H2,1-2H3,(H,18,19)
• InChIKey: QMOCWKMMZMFAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(methylamino)pyridin-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(methylamino)pyridin-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethanol
• 别名: 2-{{[2-(methylamino)pyridin-3-yl]methyl}[4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3362787
• LogD (pH = 7.4): 2.032231
• Log P: 2.426794
• 摩尔折射率: 96.6149 cm^3
• 极化性: 36.404446 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.71
• LOG S: -2.82
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 8