methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 61177
• 分子式: C11H11N3O5
• 平均质量: 265.22214
• 单一同位素质量: 265.06987047
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)[nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(=O)n(C)c(=O)n(c2[nH]c1=O)C
• InChI: InChI=1S/C11H11N3O5/c1-13-7-5(9(16)14(2)11(13)18)4-6(8(15)12-7)10(17)19-3/h4H,1-3H3,(H,12,15)
• InChIKey: PYSLFDMYTBJRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• 别名: Methyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD19103637
• PubChem SID: 162026918
• PubChem CID: 322487

理论计算性质

• Acid pKa: 8.606513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93850684
• LogD (pH = 7.4): -0.9613269
• Log P: -0.9382059
• 摩尔折射率: 72.66 cm^3
• 极化性: 23.665897 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false