methyl 1,3-dimethyl-2,4-dioxo-7-propyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 297151
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: CCCn1c(cc2c1n(c(=O)n(c2=O)C)C)C(=O)OC
• Canonical SMILES: CCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)OC
• InChI: InChI=1S/C13H17N3O4/c1-5-6-16-9(12(18)20-4)7-8-10(16)14(2)13(19)15(3)11(8)17/h7H,5-6H2,1-4H3
• InChIKey: MEQGBKUQUDCTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,3-dimethyl-2,4-dioxo-7-propyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 1,3-dimethyl-2,4-dioxo-7-propylpyrrolo[2,3-d]pyrimidine-6-carboxylate
• 别名: 1,3-二甲基-2,4-二氧-7-丙基-2,3,4,7-四氢-1H-吡咯[2,3-d]嘧啶-6-羧酸甲酯; Methyl 1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

登记号

• CAS号: 1086386-30-2
• MDL号: MFCD11655627
• PubChem SID: 180682682
• PubChem CID: 46741421

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0303494
• LogD (pH = 7.4): 1.0303494
• Log P: 1.0303494
• 摩尔折射率: 71.8729 cm^3
• 极化性: 26.854383 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%