N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide

• ChemBase编号: 160096
• 分子式: C7H10N4O3
• 平均质量: 198.1793
• 单一同位素质量: 198.0752902
• SMILES: c1(=O)n(c(=O)[nH]c(c1N(C)C=O)N)C
• Canonical SMILES: O=CN(c1c(N)[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C7H10N4O3/c1-10(3-12)4-5(8)9-7(14)11(2)6(4)13/h3H,8H2,1-2H3,(H,9,14)
• InChIKey: NAFROSSUTOOOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide
• IUPAC传统名: N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-methylformamide
• 别名: N-(4-Amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl)-N-methyl-formamide; 6-Amino-5-(N-formyl-N-methyl)-3-methyluracil

登记号

• CAS号: 55782-76-8
• PubChem SID: 162254231
• PubChem CID: 4116256

理论计算性质

• Acid pKa: 9.750539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0231671
• LogD (pH = 7.4): -2.024909
• Log P: -2.0229955
• 摩尔折射率: 57.2769 cm^3
• 极化性: 17.607262 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 熔点: >300°C

详细说明

Toronto Research Chemicals - A609670

Metabolite of caffeine (C080100)

参考文献

• Arnaud, M., et al.: Drug Metab. Disposition, 13, 471 (1985)
• Gaspari, F., et al.: J. Pharm. Pharmacol., 39, 252 (1985)