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

• ChemBase编号: 80022
• 分子式: C10H9ClN4O5
• 平均质量: 300.65526
• 单一同位素质量: 300.02614709
• SMILES: n1(c2c(c(=O)n(c1=O)C)c(c(c(=O)n2C)[N+](=O)[O-])Cl)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)c(Cl)c(c(=O)n2C)[N+](=O)[O-]
• InChI: InChI=1S/C10H9ClN4O5/c1-12-7-4(5(11)6(9(12)17)15(19)20)8(16)14(3)10(18)13(7)2/h1-3H3
• InChIKey: WHBAFUZNTAZXJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00275685
• PubChem SID: 162067142
• PubChem CID: 2775722

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4114156
• LogD (pH = 7.4): -0.4114156
• Log P: -0.4114156
• 摩尔折射率: 77.7232 cm^3
• 极化性: 24.984797 Å^3
• 极化表面积: 106.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true