2-({[4-(methylsulfanyl)phenyl]methyl}({[3-(pyrimidin-2-yloxy)phenyl]methyl})amino)ethan-1-ol

• ChemBase编号: 487069
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2ccc(SC)cc2)CCO)ccc1
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C21H23N3O2S/c1-27-20-8-6-17(7-9-20)15-24(12-13-25)16-18-4-2-5-19(14-18)26-21-22-10-3-11-23-21/h2-11,14,25H,12-13,15-16H2,1H3
• InChIKey: KLLDJVCMBGLHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2648635
• LogD (pH = 7.4): 3.037284
• Log P: 3.8327937
• 摩尔折射率: 111.1156 cm^3
• 极化性: 42.86312 Å^3
• 极化表面积: 58.48 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: 3.38
• LOG S: -3.86
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 9