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

• ChemBase编号: 80285
• 分子式: C20H13ClN4O5
• 平均质量: 424.79402
• 单一同位素质量: 424.05744722
• SMILES: n1(c2c(c(=O)n(c1=O)c1ccccc1)c(c(c(=O)n2C)[N+](=O)[O-])Cl)c1ccccc1
• Canonical SMILES: Cn1c(=O)c([N+](=O)[O-])c(c2c1n(c1ccccc1)c(=O)n(c2=O)c1ccccc1)Cl
• InChI: InChI=1S/C20H13ClN4O5/c1-22-17-14(15(21)16(19(22)27)25(29)30)18(26)24(13-10-6-3-7-11-13)20(28)23(17)12-8-4-2-5-9-12/h2-11H,1H3
• InChIKey: ALSOVTACIFIDCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00829619
• PubChem SID: 162067405
• PubChem CID: 2775980

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9045005
• LogD (pH = 7.4): 2.9045012
• Log P: 2.9045012
• 摩尔折射率: 117.2784 cm^3
• 极化性: 40.181747 Å^3
• 极化表面积: 106.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true