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

• ChemBase编号: 124666
• 分子式: C9H7N3O3S
• 平均质量: 237.23518
• 单一同位素质量: 237.0208121
• SMILES: c12[nH]c(=S)[nH]c(=O)c1c(cc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)[nH]c(=S)[nH]c2=O
• InChI: InChI=1S/C9H7N3O3S/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: ZDVOQJSBUXUIOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219019
• PubChem CID: 50877107

理论计算性质

• Acid pKa: 3.6445332
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1986012
• LogD (pH = 7.4): -1.7305086
• Log P: 2.2204568
• 摩尔折射率: 61.849 cm^3
• 极化性: 22.14445 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true