5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenyl-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carbaldehyde

• ChemBase编号: 81918
• 分子式: C16H12ClN3O4
• 平均质量: 345.73718
• 单一同位素质量: 345.05163356
• SMILES: n1(c2c(c(=O)n(c1=O)C)c(c(c(=O)n2c1ccccc1)C=O)Cl)C
• Canonical SMILES: O=Cc1c(=O)n(c2ccccc2)c2c(c1Cl)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H12ClN3O4/c1-18-13-11(15(23)19(2)16(18)24)12(17)10(8-21)14(22)20(13)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: KKWLJZVIKAJWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenyl-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carbaldehyde
• IUPAC传统名: 5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidine-6-carbaldehyde
• 别名: 5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenyl-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxaldehyde

登记号

• MDL号: MFCD00275283
• PubChem SID: 162069037
• PubChem CID: 2777925

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9141814
• LogD (pH = 7.4): 0.9141814
• Log P: 0.9141814
• 摩尔折射率: 96.356 cm^3
• 极化性: 32.454365 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true