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

• ChemBase编号: 120145
• 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(=O)O)cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C11H11N3O4/c1-5-4-6(10(16)17)7-8(12-5)13(2)11(18)14(3)9(7)15/h4H,1-3H3,(H,16,17)
• InChIKey: ZFHOFJHYBJDXJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214498
• PubChem CID: 16020051

理论计算性质

• Acid pKa: 4.145198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.370316
• LogD (pH = 7.4): -3.0695984
• Log P: 4.27892E-4
• 摩尔折射率: 61.793 cm^3
• 极化性: 22.539473 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds