2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide

• ChemBase编号: 239794
• 分子式: C9H12N6O3
• 平均质量: 252.22998
• 单一同位素质量: 252.09708827
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)15(4-11-7)3-5(16)12-10/h4H,3,10H2,1-2H3,(H,12,16)
• InChIKey: CKGMAMKOFJZTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetohydrazide
• 别名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide

登记号

• MDL号: MFCD00111275
• PubChem SID: 164295704
• PubChem CID: 2807064

理论计算性质

• Acid pKa: 11.751126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1743844
• LogD (pH = 7.4): -2.1711404
• Log P: -2.1710806
• 摩尔折射率: 62.2221 cm^3
• 极化性: 22.520752 Å^3
• 极化表面积: 113.56 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

• 疏水性(logP): -1.739

产品相关信息

• 纯度: 95%