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

• ChemBase编号: 272276
• 分子式: C16H11N3O6
• 平均质量: 341.27504
• 单一同位素质量: 341.06478509
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)c1cc2c(OCO2)cc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11N3O6/c1-19-13-12(14(20)18-16(19)23)8(15(21)22)5-9(17-13)7-2-3-10-11(4-7)25-6-24-10/h2-5H,6H2,1H3,(H,21,22)(H,18,20,23)
• InChIKey: XGQIUHAEBPSHHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08258477
• PubChem SID: 164328186
• PubChem CID: 9533361

理论计算性质

• Acid pKa: 4.136459
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.07739009
• LogD (pH = 7.4): -1.7807575
• Log P: 1.3016908
• 摩尔折射率: 82.8359 cm^3
• 极化性: 32.278957 Å^3
• 极化表面积: 118.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.185

产品相关信息

• 纯度: 95%