2-hydroxy-5-(2-methylpropyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 120190
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: n1c2c(c(=O)[nH]c1O)c(cc(n2)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc2c1c(=O)[nH]c(n2)O)C(=O)O)C
• InChI: InChI=1S/C12H13N3O4/c1-5(2)3-6-4-7(11(17)18)13-9-8(6)10(16)15-12(19)14-9/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
• InChIKey: WEIANLGKIOWDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(2-methylpropyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC传统名: 2-hydroxy-5-(2-methylpropyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• 别名: 2-hydroxy-5-isobutyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid

登记号

• PubChem SID: 162214543
• PubChem CID: 56723710

理论计算性质

• Acid pKa: 3.458346
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.29121163
• LogD (pH = 7.4): -2.1182957
• Log P: 2.3566337
• 摩尔折射率: 68.3638 cm^3
• 极化性: 24.312086 Å^3
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 3
• 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