N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide | 1015484-20-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
• CAS: 1015484-20-4
• 化学式: C₂₃H₂₂N₆O₃S
• 分子量: 462.532
• InChiKey: ZKEREZNJKGRMFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  6-(3,5-二甲基-吡唑-1-基)-2-吡啶-2-基-嘧啶-4-基胺 、 4-甲烷磺酰基苯乙酸 在 吡啶 、 草酰氯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
  参考文献：
  名称：

  2,6-Diaryl-4-phenacylaminopyrimidines as potent and selective adenosine A2A antagonists with reduced hERG liability

  摘要：

  In this report, the design and synthesis of a series of pyrimidine based adenosine A(2A) antagonists are described. The strategy and outcome of expanding SAR exploration to attenuate hERG and improve selectivity over A(1) are discussed. Compound 33 exhibited excellent potency, selectivity over A1, and reduced hERG liability. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.036

文献信息

• 2,6-Diaryl-4-phenacylaminopyrimidines as potent and selective adenosine A2A antagonists with reduced hERG liability
  作者：Manisha Moorjani、Xiaohu Zhang、Yongsheng Chen、Emily Lin、Jaimie K. Rueter、Raymond S. Gross、Marion C. Lanier、John E. Tellew、John P. Williams、Sandra M. Lechner、Siobhan Malany、Mark Santos、Paddi Ekhlassi、Julio C. Castro-Palomino、Marı´a I. Crespo、Maria Prat、Silvia Gual、José-Luis Díaz、John Saunders、Deborah H. Slee

  DOI：10.1016/j.bmcl.2008.01.036

  日期：2008.2

  In this report, the design and synthesis of a series of pyrimidine based adenosine A(2A) antagonists are described. The strategy and outcome of expanding SAR exploration to attenuate hERG and improve selectivity over A(1) are discussed. Compound 33 exhibited excellent potency, selectivity over A1, and reduced hERG liability. (c) 2008 Elsevier Ltd. All rights reserved.