3-amino-1-(2-hydroxyethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 115640
• 分子式: C9H14N4O2
• 平均质量: 210.23306
• 单一同位素质量: 210.11167571
• SMILES: c12c(c(nn2CCO)N)CC(C(=O)N1)C
• Canonical SMILES: OCCn1nc(c2c1NC(=O)C(C2)C)N
• InChI: InChI=1S/C9H14N4O2/c1-5-4-6-7(10)12-13(2-3-14)8(6)11-9(5)15/h5,14H,2-4H2,1H3,(H2,10,12)(H,11,15)
• InChIKey: UKGGIUUFHLPIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(2-hydroxyethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-amino-1-(2-hydroxyethyl)-5-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-amino-1-(2-hydroxyethyl)-5-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

登记号

• PubChem SID: 162106994
• PubChem CID: 71300254

理论计算性质

• Acid pKa: 13.092402
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35054654
• LogD (pH = 7.4): -0.34784958
• Log P: -0.34781423
• 摩尔折射率: 68.2233 cm^3
• 极化性: 20.405174 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.146

产品相关信息

• 纯度: 95+%