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

• ChemBase编号: 254028
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: n1(c(=O)n(c2c(c1=O)cc(C(=O)OC)cn2)C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H11N3O4/c1-13-8-7(9(15)14(2)11(13)17)4-6(5-12-8)10(16)18-3/h4-5H,1-3H3
• InChIKey: DPENQUOBOUPTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• CAS号: 120788-68-3
• MDL号: MFCD02954282
• PubChem SID: 164309938
• PubChem CID: 1232443

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21495153
• LogD (pH = 7.4): 0.21495177
• Log P: 0.21495178
• 摩尔折射率: 61.9706 cm^3
• 极化性: 22.840872 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.734

产品相关信息

• 纯度: 95%