2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 309235
• 分子式: C8H11N3O
• 平均质量: 165.19244
• 单一同位素质量: 165.09021199
• SMILES: c1(=O)n(c(nc2c1CNC2)C)C
• Canonical SMILES: Cc1nc2CNCc2c(=O)n1C
• InChI: InChI=1S/C8H11N3O/c1-5-10-7-4-9-3-6(7)8(12)11(5)2/h9H,3-4H2,1-2H3
• InChIKey: CXJSIFQTPYTLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

登记号

• CAS号: 1243250-20-5
• MDL号: MFCD17078853

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4539077
• LogD (pH = 7.4): -1.7384343
• Log P: -1.1711901
• 摩尔折射率: 45.9118 cm^3
• 极化性: 17.239801 Å^3
• 极化表面积: 44.7 Å^2