1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 241822
• 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(c(C(=O)O)cn2)C)C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H11N3O4/c1-5-6(10(16)17)4-12-8-7(5)9(15)14(3)11(18)13(8)2/h4H,1-3H3,(H,16,17)
• InChIKey: CIOYYJJMCOIXAF-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-6-carboxylic acid
• IUPAC传统名: 1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD11537808
• PubChem SID: 164297732
• PubChem CID: 28743369

理论计算性质

• Acid pKa: 3.5336044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5797439
• LogD (pH = 7.4): -2.9835255
• Log P: 0.3824791
• 摩尔折射率: 62.2427 cm^3
• 极化性: 22.536755 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: 279 - 281°C
• 疏水性(logP): 0.89

产品相关信息

• 纯度: 95%