ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 53369
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)c1ccccc1)SC
• InChI: InChI=1S/C17H15N3O4S/c1-3-24-16(23)12-13(21)11-9-18-17(25-2)19-14(11)20(15(12)22)10-7-5-4-6-8-10/h4-9,21H,3H2,1-2H3
• InChIKey: MYXKCSBTWHZYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
• 别名: Ethyl 5-hydroxy-2-(methylthio)-7-oxo-8-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD17011940
• PubChem SID: 162058132
• PubChem CID: 54738627

理论计算性质

• Acid pKa: 3.9097912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0877352
• LogD (pH = 7.4): -0.07738962
• Log P: 2.6668487
• 摩尔折射率: 95.3397 cm^3
• 极化性: 35.808258 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5
• 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

产品相关信息

• 纯度: 95%