2-({6-[2-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 440606
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: c1(cc(ncn1)NCCO)c1c(SC)cccc1
• Canonical SMILES: OCCNc1ncnc(c1)c1ccccc1SC
• InChI: InChI=1S/C13H15N3OS/c1-18-12-5-3-2-4-10(12)11-8-13(14-6-7-17)16-9-15-11/h2-5,8-9,17H,6-7H2,1H3,(H,14,15,16)
• InChIKey: UEHCTIYEXNXHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(methylthio)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0579545
• LogD (pH = 7.4): 2.0877678
• Log P: 2.088162
• 摩尔折射率: 77.045 cm^3
• 极化性: 29.825554 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.12
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5