2-({2-amino-6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 543967
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: n1c(nc(cc1NCCO)c1cc(c(cc1)F)CO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C13H15FN4O2/c14-10-2-1-8(5-9(10)7-20)11-6-12(16-3-4-19)18-13(15)17-11/h1-2,5-6,19-20H,3-4,7H2,(H3,15,16,17,18)
• InChIKey: UEJLZMROUNJTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.391498
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6891464
• LogD (pH = 7.4): 0.54350835
• Log P: 0.685157
• 摩尔折射率: 75.9648 cm^3
• 极化性: 28.197271 Å^3
• 极化表面积: 104.29 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: 4
• 质子供体: 4
• Log P: 0.94
• LOG S: -2.03
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5