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

• ChemBase编号: 81914
• 分子式: C21H14ClN3O4
• 平均质量: 407.80656
• 单一同位素质量: 407.06728362
• SMILES: n1(c2c(c(=O)n(c1=O)c1ccccc1)c(c(c(=O)n2C)C=O)Cl)c1ccccc1
• Canonical SMILES: O=Cc1c(Cl)c2c(=O)n(c3ccccc3)c(=O)n(c2n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C21H14ClN3O4/c1-23-18-16(17(22)15(12-26)19(23)27)20(28)25(14-10-6-3-7-11-14)21(29)24(18)13-8-4-2-5-9-13/h2-12H,1H3
• InChIKey: ZAGDOZUYGWAGPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00275281
• PubChem SID: 162069033
• PubChem CID: 2777923

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.572139
• LogD (pH = 7.4): 2.57214
• Log P: 2.57214
• 摩尔折射率: 116.1336 cm^3
• 极化性: 40.11668 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true