2,4-dioxo-5-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 120263
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc(cc2C(C)C)C(=O)O
• Canonical SMILES: O=c1[nH]c2nc(cc(c2c(=O)[nH]1)C(C)C)C(=O)O
• InChI: InChI=1S/C11H11N3O4/c1-4(2)5-3-6(10(16)17)12-8-7(5)9(15)14-11(18)13-8/h3-4H,1-2H3,(H,16,17)(H2,12,13,14,15,18)
• InChIKey: UWJWLUGHNCATSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214616
• PubChem CID: 71308000

理论计算性质

• Acid pKa: 0.6396512
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.047248196
• LogD (pH = 7.4): -1.3225292
• Log P: 2.062175
• 摩尔折射率: 63.0077 cm^3
• 极化性: 22.54145 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 2
• 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