2-({5-fluoro-2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 601672
• 分子式: C13H14FN3OS
• 平均质量: 279.3331632
• 单一同位素质量: 279.0841613
• SMILES: n1c(ncc(c1NCCO)F)c1cc(SC)ccc1
• Canonical SMILES: OCCNc1nc(ncc1F)c1cccc(c1)SC
• InChI: InChI=1S/C13H14FN3OS/c1-19-10-4-2-3-9(7-10)12-16-8-11(14)13(17-12)15-5-6-18/h2-4,7-8,18H,5-6H2,1H3,(H,15,16,17)
• InChIKey: ZXVLDOBFTYHGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-fluoro-2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5-fluoro-2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({5-fluoro-2-[3-(methylthio)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.19272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6849189
• LogD (pH = 7.4): 2.6935503
• Log P: 2.6936617
• 摩尔折射率: 87.9083 cm^3
• 极化性: 28.801743 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: 2.63
• LOG S: -3.49
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5