4-methyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

• ChemBase编号: 310034
• 分子式: C8H10N2O
• 平均质量: 150.1778
• 单一同位素质量: 150.07931295
• SMILES: n1c(=O)[nH]c2c(c1C)CCC2
• Canonical SMILES: Cc1nc(=O)[nH]c2c1CCC2
• InChI: InChI=1S/C8H10N2O/c1-5-6-3-2-4-7(6)10-8(11)9-5/h2-4H2,1H3,(H,9,10,11)
• InChIKey: KQUXCKYKMCJICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
• IUPAC传统名: 4-methyl-1H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
• 别名: 4-methyl-1,5,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-2-one

登记号

• CAS号: 88267-95-2

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2660854
• LogD (pH = 7.4): 0.26591277
• Log P: 0.26608837
• 摩尔折射率: 42.4533 cm^3
• 极化性: 15.710554 Å^3
• 极化表面积: 41.46 Å^2