5-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 115592
• 分子式: C14H11N3O4
• 平均质量: 285.25484
• 单一同位素质量: 285.07495585
• SMILES: c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)c1ccccc1
• Canonical SMILES: O=c1[nH]c2c(cn(c2c(=O)n1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C14H11N3O4/c1-16-7-9(13(19)20)10-11(16)12(18)17(14(21)15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,21)(H,19,20)
• InChIKey: LSENDKDTGOWNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• IUPAC传统名: 5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• 别名: 5-methyl-2,4-dioxo-3-phenyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

登记号

• MDL号: MFCD11986682
• PubChem SID: 162101175
• PubChem CID: 33677884

理论计算性质

• Acid pKa: 3.7303615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39023915
• LogD (pH = 7.4): -1.134442
• Log P: 2.1597264
• 摩尔折射率: 75.2396 cm^3
• 极化性: 27.143814 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.67406

产品相关信息

• 纯度: 95+%