4-butyl-2-pyridin-4-yl-1H-pyrimidin-6-one | 887496-25-5

• 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: 4-butyl-2-pyridin-4-yl-1H-pyrimidin-6-one
• CAS: 887496-25-5
• 化学式: C₁₃H₁₅N₃O
• 分子量: 229.282
• InChiKey: NNLPIRGXLQGCER-UHFFFAOYSA-N

物化性质

• 沸点：
  375.7±34.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-butyl-2-pyridin-4-yl-1H-pyrimidin-6-one 在 N,N-二甲基苯胺 、 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 二甲基亚砜 为溶剂， 生成 (S)-2-(6-butyl-2-(pyridin-4-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
  参考文献：
  名称：

  Imidazolylpyrimidine based CXCR2 chemokine receptor antagonists

  摘要：

  An imidazolylpyrimidine was identified in a CXCR2 chemokine receptor antagonist screen and was optimized for potency, in vitro metabolic stability, and oral bioavailability. It was found that subtle structural modification within the series affected the oral bioavailability. Potent and orally available CXCR2 antagonists are herein reported. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.028
• 作为产物：
  描述：

  4-氰基吡啶 在 盐酸 、 sodium ethanolate 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 4-butyl-2-pyridin-4-yl-1H-pyrimidin-6-one
  参考文献：
  名称：

  Imidazolylpyrimidine based CXCR2 chemokine receptor antagonists

  摘要：

  An imidazolylpyrimidine was identified in a CXCR2 chemokine receptor antagonist screen and was optimized for potency, in vitro metabolic stability, and oral bioavailability. It was found that subtle structural modification within the series affected the oral bioavailability. Potent and orally available CXCR2 antagonists are herein reported. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.028

文献信息

• Imidazolylpyrimidine based CXCR2 chemokine receptor antagonists
  作者：Koc-Kan Ho、Douglas S. Auld、Adolph C. Bohnstedt、Paolo Conti、Wim Dokter、Shawn Erickson、Daming Feng、Jim Inglese、Celia Kingsbury、Steven G. Kultgen、Rong-Qiang Liu、Christopher M. Masterson、Michael Ohlmeyer、Yajing Rong、Martijn Rooseboom、Andrew Roughton、Philippe Samama、Martin-Jan Smit、Ellen Son、Jaap van der Louw、Gerard Vogel、Maria Webb、Jac Wijkmans、Ming You

  DOI：10.1016/j.bmcl.2006.02.028

  日期：2006.5

  An imidazolylpyrimidine was identified in a CXCR2 chemokine receptor antagonist screen and was optimized for potency, in vitro metabolic stability, and oral bioavailability. It was found that subtle structural modification within the series affected the oral bioavailability. Potent and orally available CXCR2 antagonists are herein reported. (C) 2006 Elsevier Ltd. All rights reserved.