乙基5-乙基-2-甲基-6-氧代-1,6-二氢-4-嘧啶羧酸酯 | 744253-35-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 乙基5-乙基-2-甲基-6-氧代-1,6-二氢-4-嘧啶羧酸酯
• 英文名称: 5-ethyl-6-hydroxy-2-methyl-pyrimidine-4-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-ethyl-6-hydroxy-2-methylpyrimidine-4-carboxylate；ethyl 5-ethyl-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
• CAS: 744253-35-8
• 化学式: C₁₀H₁₄N₂O₃
• 分子量: 210.233
• InChiKey: YMYNFBAKKSTFCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  67.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  乙基5-乙基-2-甲基-6-氧代-1,6-二氢-4-嘧啶羧酸酯 在 三氯氧磷 作用下， 以100%的产率得到6-Chloro-5-ethyl-2-methyl-pyrimidine-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor

  摘要：

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.072
• 作为产物：
  描述：

  2-乙基-3-氧代琥珀酸二乙酯 、 盐酸乙脒 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 乙基5-乙基-2-甲基-6-氧代-1,6-二氢-4-嘧啶羧酸酯
  参考文献：
  名称：

  Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor

  摘要：

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.072

文献信息

• INHIBITOR OF BINDING OF S1P1
  申请人：Taisho Pharmaceutical Co., Ltd.

  公开号：EP2177512B1

  公开（公告）日：2012-04-18
• US8048898B2
  申请人：——

  公开号：US8048898B2

  公开（公告）日：2011-11-01
• Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor
  作者：Thomas R Webb、Terry Moran、Charles Q Huang、James R McCarthy、Dimitri E Grigoriadis、Chen Chen

  DOI：10.1016/j.bmcl.2004.05.072

  日期：2004.8

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.