3-[5-Bromo-2-(6-methyl-pyridin-2-ylamino)-thiazol-4-yl]-benzonitrile | 861883-81-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[5-Bromo-2-(6-methyl-pyridin-2-ylamino)-thiazol-4-yl]-benzonitrile
• 英文别名: 3-[5-Bromo-2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]benzonitrile；3-[5-bromo-2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]benzonitrile
• CAS: 861883-81-0
• 化学式: C₁₆H₁₁BrN₄S
• 分子量: 371.26
• InChiKey: OKWLRAAVBDTXTP-UHFFFAOYSA-N

物化性质

• 沸点：
  530.6±60.0 °C(Predicted)
• 密度：
  1.60±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  89.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-[5-Bromo-2-(6-methyl-pyridin-2-ylamino)-thiazol-4-yl]-benzonitrile 、 2-甲基咪唑 生成
  参考文献：
  名称：

  A new orally bioavailable dual adenosine A2B/A3 receptor antagonist with therapeutic potential

  摘要：

  The synthesis and SAR of 5 -heterocycle- substituted aminothiazole adenosine receptor antagonists is described. Several compounds show high affinity and selectivity for the A(2B) and A(3) receptors. One compound (5f) shows good ADME properties in the rat and as such may be an important new compound in testing the current hypotheses proposing a therapeutic role for a dual A(2B)/A(3) antagonist in allergic diseases. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.021
• 作为产物：
  描述：

  3-(2-溴乙酰基)苯甲腈 在 溴 、 溶剂黄146 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.67h， 生成 3-[5-Bromo-2-(6-methyl-pyridin-2-ylamino)-thiazol-4-yl]-benzonitrile
  参考文献：
  名称：

  A new orally bioavailable dual adenosine A2B/A3 receptor antagonist with therapeutic potential

  摘要：

  The synthesis and SAR of 5 -heterocycle- substituted aminothiazole adenosine receptor antagonists is described. Several compounds show high affinity and selectivity for the A(2B) and A(3) receptors. One compound (5f) shows good ADME properties in the rat and as such may be an important new compound in testing the current hypotheses proposing a therapeutic role for a dual A(2B)/A(3) antagonist in allergic diseases. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.021

文献信息

• A new orally bioavailable dual adenosine A2B/A3 receptor antagonist with therapeutic potential
  作者：Neil J. Press、Roger J. Taylor、Joseph D. Fullerton、Pamela Tranter、Clive McCarthy、Thomas H. Keller、Lyndon Brown、Robert Cheung、Julie Christie、Sandra Haberthuer、Julia D.I. Hatto、Mark Keenan、Mark K. Mercer、Nicola E. Press、Helene Sahri、Andrew R. Tuffnell、Morris Tweed、John R. Fozard

  DOI：10.1016/j.bmcl.2005.04.021

  日期：2005.6

  The synthesis and SAR of 5 -heterocycle- substituted aminothiazole adenosine receptor antagonists is described. Several compounds show high affinity and selectivity for the A(2B) and A(3) receptors. One compound (5f) shows good ADME properties in the rat and as such may be an important new compound in testing the current hypotheses proposing a therapeutic role for a dual A(2B)/A(3) antagonist in allergic diseases. (c) 2005 Elsevier Ltd. All rights reserved.