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

• ChemBase编号: 81934
• 分子式: C15H11ClN4O5
• 平均质量: 362.72464
• 单一同位素质量: 362.04179715
• SMILES: n1(c2c(c(=O)n(c1=O)C)c(c(c(=O)n2c1ccccc1)[N+](=O)[O-])Cl)C
• Canonical SMILES: O=c1n(C)c2n(c3ccccc3)c(=O)c(c(c2c(=O)n1C)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H11ClN4O5/c1-17-12-9(13(21)18(2)15(17)23)10(16)11(20(24)25)14(22)19(12)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: BYQILSRTYMEYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00276287
• PubChem SID: 162069053
• PubChem CID: 2777937

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2465428
• LogD (pH = 7.4): 1.2465428
• Log P: 1.2465428
• 摩尔折射率: 97.5008 cm^3
• 极化性: 32.553238 Å^3
• 极化表面积: 106.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true