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

• ChemBase编号: 120286
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1c2c(c(=O)[nH]c1O)c(cc(n2)C(=O)O)CCC(C)C
• Canonical SMILES: CC(CCc1cc(nc2c1c(=O)[nH]c(n2)O)C(=O)O)C
• InChI: InChI=1S/C13H15N3O4/c1-6(2)3-4-7-5-8(12(18)19)14-10-9(7)11(17)16-13(20)15-10/h5-6H,3-4H2,1-2H3,(H,18,19)(H2,14,15,16,17,20)
• InChIKey: ZJHRENRTZGLMDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214639
• PubChem CID: 71308009

理论计算性质

• Acid pKa: 3.4587262
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.74136907
• LogD (pH = 7.4): -1.6011508
• Log P: 2.8012023
• 摩尔折射率: 72.9648 cm^3
• 极化性: 26.1313 Å^3
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 4
• 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