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

• ChemBase编号: 120114
• 分子式: C9H7N3O4
• 平均质量: 221.16958
• 单一同位素质量: 221.04365572
• SMILES: c12[nH]c(=O)[nH]c(=O)c1c(cc(n2)C(=O)O)C
• Canonical SMILES: O=c1[nH]c2nc(cc(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C9H7N3O4/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: QWFSZGNCFXZWPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214467
• PubChem CID: 50877108

理论计算性质

• Acid pKa: 0.6928302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6828526
• LogD (pH = 7.4): -2.0519686
• Log P: 1.3305873
• 摩尔折射率: 53.8581 cm^3
• 极化性: 18.92351 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true