1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 120154
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: n1(c(=O)n(c2c(c1=O)c(cc(n2)C(=O)O)C)C)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C11H11N3O4/c1-5-4-6(10(16)17)12-8-7(5)9(15)14(3)11(18)13(8)2/h4H,1-3H3,(H,16,17)
• InChIKey: ZOFPNKZTTZUGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC传统名: 1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylic acid
• 别名: 1,3,5-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid; 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

登记号

• MDL号: MFCD18783006
• PubChem SID: 162214507
• PubChem CID: 51426650

理论计算性质

• Acid pKa: 3.5292046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2436748
• LogD (pH = 7.4): -2.6131232
• Log P: 0.76832944
• 摩尔折射率: 61.8707 cm^3
• 极化性: 22.542038 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 277 - 279°C
• 疏水性(logP): 1.39

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds