5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase编号: 286528
• 分子式: C8H10N2O2
• 平均质量: 166.1772
• 单一同位素质量: 166.07422757
• SMILES: c1(=O)c2c([nH]c(=O)[nH]1)CCC2C
• Canonical SMILES: CC1CCc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H10N2O2/c1-4-2-3-5-6(4)7(11)10-8(12)9-5/h4H,2-3H2,1H3,(H2,9,10,11,12)
• InChIKey: NVQZFEBDEQAZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1H,3H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• 别名: 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

登记号

• MDL号: MFCD21602830
• PubChem SID: 180672059
• PubChem CID: 73994886

理论计算性质

• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 10.274391
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.08814057
• LogD (pH = 7.4): 0.08757483
• Log P: 0.08814779
• 摩尔折射率: 43.4159 cm^3
• 极化性: 16.236818 Å^3

分子性质

理化性质

• 疏水性(logP): 0.476

产品相关信息

• 纯度: 95%