| 1470249-21-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1470249-21-8
• 化学式: C₁₄H₁₅ClN₆
• 分子量: 302.766
• InChiKey: NGAVYXOZEQDMNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  86.52
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 20.0h， 生成 2-[[2-(methylamino)-8-oxo-7H-pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
  参考文献：
  名称：

  Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors

  摘要：

  A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.08.082
• 作为产物：
  描述：

  2-甲氧基-3-氨基吡啶-4-羧酸 在 氨 、 N,N-二异丙基乙胺 、 N,N'-羰基二咪唑 、 三氯氧磷 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 62.0h， 生成
  参考文献：
  名称：

  Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors

  摘要：

  A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.08.082