2-{1-butyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid

• ChemBase编号: 230966
• 分子式: C13H17N3O5
• 平均质量: 295.29118
• 单一同位素质量: 295.11682066
• SMILES: c12c(c(=O)n(c(=O)n1CCCC)C)C(C(=O)N2)CC(=O)O
• Canonical SMILES: CCCCn1c2NC(=O)C(c2c(=O)n(c1=O)C)CC(=O)O
• InChI: InChI=1S/C13H17N3O5/c1-3-4-5-16-10-9(12(20)15(2)13(16)21)7(6-8(17)18)11(19)14-10/h7H,3-6H2,1-2H3,(H,14,19)(H,17,18)
• InChIKey: XBWXLGKVOUZYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {1-butyl-3-methyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• 别名: (1-Butyl-3-methyl-2,4,6-trioxo-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)-acetic acid

登记号

• MDL号: MFCD03964604
• PubChem SID: 164286876
• PubChem CID: 3677892

理论计算性质

• Acid pKa: 3.9994233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8659445
• LogD (pH = 7.4): -3.520545
• Log P: -0.3558563
• 摩尔折射率: 80.8368 cm^3
• 极化性: 27.313822 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 0.23

产品相关信息

• 纯度: 95%