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

• ChemBase编号: 53370
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)Cc1ccccc1)SC
• InChI: InChI=1S/C18H17N3O4S/c1-3-25-17(24)13-14(22)12-9-19-18(26-2)20-15(12)21(16(13)23)10-11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3
• InChIKey: OOFVXQPUOCGAJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17011941
• PubChem SID: 162058133
• PubChem CID: 54731411

理论计算性质

• Acid pKa: 4.1485744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3751721
• LogD (pH = 7.4): 0.042469576
• Log P: 2.7333634
• 摩尔折射率: 100.1747 cm^3
• 极化性: 37.65631 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 6
• 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%