6-(2-hydroxyethyl)-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 124778
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: n12c([nH]c(c(c1=O)CCO)C)c(cn2)C#N
• Canonical SMILES: Cc1c(CCO)c(=O)n2c([nH]1)c(cn2)C#N
• InChI: InChI=1S/C10H10N4O2/c1-6-8(2-3-15)10(16)14-9(13-6)7(4-11)5-12-14/h5,13,15H,2-3H2,1H3
• InChIKey: IYMPTPWYYALESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

登记号

• PubChem SID: 162219131
• PubChem CID: 3829436

理论计算性质

• Acid pKa: 10.939801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4328255
• LogD (pH = 7.4): -0.43294308
• Log P: -0.43282402
• 摩尔折射率: 59.2544 cm^3
• 极化性: 20.936024 Å^3
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true