4,6-dimethyl-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase编号: 308010
• 分子式: C6H7N5O2
• 平均质量: 181.15208
• 单一同位素质量: 181.05997449
• SMILES: c12n(c(=O)n(c(=O)c1nn[nH]2)C)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)nn[nH]2
• InChI: InChI=1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)
• InChIKey: YSKBPNLSRKSFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC传统名: 4,6-dimethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
• 别名: 4,6-dimethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

登记号

• CAS号: 2278-15-1
• MDL号: MFCD00087756

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7675497
• LogD (pH = 7.4): -0.8182849
• Log P: -0.7668608
• 摩尔折射率: 42.7144 cm^3
• 极化性: 15.337184 Å^3
• 极化表面积: 82.19 Å^2