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

• ChemBase编号: 255228
• 分子式: C15H11N3O4
• 平均质量: 297.26554
• 单一同位素质量: 297.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)c1ccccc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)c1ccccc1
• InChI: InChI=1S/C15H11N3O4/c1-18-12-11(13(19)17-15(18)22)9(14(20)21)7-10(16-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,20,21)(H,17,19,22)
• InChIKey: DENKARDJQJWKFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08436277
• PubChem SID: 164311138
• PubChem CID: 18802050

理论计算性质

• Acid pKa: 4.136537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29945064
• LogD (pH = 7.4): -1.4039361
• Log P: 1.6784574
• 摩尔折射率: 77.069 cm^3
• 极化性: 29.729643 Å^3
• 极化表面积: 99.6 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): 2.149

产品相关信息

• 纯度: 95%