ethyl N-[6-amino-3-(2H3)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamate

• ChemBase编号: 160131
• 分子式: C8H12N4O4
• 平均质量: 228.20528
• 单一同位素质量: 228.08585488
• SMILES: n1(c(=O)[nH]c(c(c1=O)NC(=O)OCC)N)C
• Canonical SMILES: CCOC(=O)Nc1c(N)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C8H12N4O4/c1-3-16-8(15)10-4-5(9)11-7(14)12(2)6(4)13/h3,9H2,1-2H3,(H,10,15)(H,11,14)
• InChIKey: OJERWLCKFBQUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[6-amino-3-(^2H₃)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamate
• IUPAC传统名: ethyl N-[4-amino-1-(^2H₃)methyl-2,6-dioxo-3H-pyrimidin-5-yl]carbamate
• 别名: (4-Amino-1,2,3,6-tetrahydro-1-methyl-d3-2,6-dioxo-5-pyrimidinyl)-carbamic Acid Ethyl Ester; 4-Amino-5-[(ethoxycarbonyl)amino]-1-methyl-d3 Uracil

登记号

• PubChem SID: 162254266
• PubChem CID: 71313242

理论计算性质

• Acid pKa: 9.731356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2220348
• LogD (pH = 7.4): -1.223865
• Log P: -1.2218739
• 摩尔折射率: 63.2429 cm^3
• 极化性: 20.185122 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Powder

详细说明

Toronto Research Chemicals - A609177

Intermediate in the preparation of caffeine metabolites.