5,6-diamino-1,4-dihydropyrimidin-4-one

• ChemBase编号: 166828
• 分子式: C4H6N4O
• 平均质量: 126.11664
• 单一同位素质量: 126.05416083
• SMILES: c1(c([nH]cnc1=O)N)N
• Canonical SMILES: Nc1c(=O)nc[nH]c1N
• InChI: InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
• InChIKey: PWRHKLKFADDKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-diamino-1,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-diamino-1H-pyrimidin-4-one
• 别名: 5,6-Diamino-4(3H)-pyrimidinone; 5,6-Diamino-4-pyrimidinol; NSC 36908; 5,6-Diamino-4-hydroxypyrimidine; 4,5-Diamino-6-hydroxypyrimidine

登记号

• CAS号: 1672-50-0
• MDL号: MFCD00006114
• PubChem SID: 162260961
• PubChem CID: 74287

理论计算性质

• Acid pKa: 12.440346
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2840006
• LogD (pH = 7.4): -2.2839944
• Log P: -2.2839906
• 摩尔折射率: 41.2201 cm^3
• 极化性: 11.431683 Å^3
• 极化表面积: 93.5 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Sodium Hydroxide
• 外观: Pale Yellow Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D416380

A key intermediate in production of HCV (Hepatitis C virus) antivirals.

参考文献

• McGowan, D., et al.: Bioorg. Med. Chem. Lett., 19, 2492 (2009)
• Birch, A., et al.: J. Med. Chem., 52, 1558 (2009)