1-(pyrimidin-5-yl)ethan-1-ol

• ChemBase编号: 174318
• 分子式: C6H8N2O
• 平均质量: 124.14052
• 单一同位素质量: 124.06366289
• SMILES: c1(cncnc1)C(O)C
• Canonical SMILES: CC(c1cncnc1)O
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-2-7-4-8-3-6/h2-5,9H,1H3
• InChIKey: LHBKMPNNYVQNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-5-yl)ethan-1-ol
• IUPAC传统名: 1-(pyrimidin-5-yl)ethanol
• 别名: 1-(Pyrimidin-5-yl)ethan-1-ol; α-Methyl-5-pyrimidinemethanol

登记号

• CAS号: 79691-74-0
• PubChem SID: 164230228
• PubChem CID: 12705199

理论计算性质

• Acid pKa: 14.253979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.301058
• LogD (pH = 7.4): -0.30103958
• Log P: -0.30103928
• 摩尔折射率: 33.957 cm^3
• 极化性: 12.8443775 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326560

A pyrimidine derivative used in the preparation of muscarinic agonist for treatment of Alzheimer's disease.

参考文献

• Jung, M. H. et al.: Arch. Pharm., 334, 79 (2001)