1-methyl-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase编号: 31899
• 分子式: C9H9N3O5
• 平均质量: 239.18486
• 单一同位素质量: 239.0542204
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(C(=O)O)CC(=O)N2
• Canonical SMILES: O=C1CC(C(=O)O)c2c(N1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H9N3O5/c1-12-6-5(7(14)11-9(12)17)3(8(15)16)2-4(13)10-6/h3H,2H2,1H3,(H,10,13)(H,15,16)(H,11,14,17)
• InChIKey: LCNDDURTYQIASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC传统名: 1-methyl-2,4,7-trioxo-3H,5H,6H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• 别名: 1-Methyl-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydro-pyrido[2,3-d]pyrimidine-5-carboxylic acid; 1-methyl-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09754814
• PubChem SID: 160995206
• PubChem CID: 16653165

理论计算性质

• Acid pKa: 3.7231548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6799176
• LogD (pH = 7.4): -5.203541
• Log P: -1.9034314
• 摩尔折射率: 62.0665 cm^3
• 极化性: 20.080727 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false