2-(5-Allyl-4,6-dihydroxy-pyrimidin-2-ylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester | 851787-11-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(5-Allyl-4,6-dihydroxy-pyrimidin-2-ylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
• 英文别名: ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• CAS: 851787-11-6
• 化学式: C₁₄H₁₆N₄O₄S
• 分子量: 336.371
• InChiKey: XVIKBFBJRUYGSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  141
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(5-Allyl-4,6-dihydroxy-pyrimidin-2-ylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester 在 sodium periodate 、 四氧化锇 、 N-甲基吲哚酮 、 三氯氧磷 作用下， 生成 2-[4,6-Dichloro-5-(2-oxo-ethyl)-pyrimidin-2-ylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Fused pyrimidine based inhibitors of phosphodiesterase 7 (PDE7): synthesis and initial structure–activity relationships

  摘要：

  A series of fused pyrimidine based inhibitors of PDE7 have been derived from an earlier screening lead 1. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.025
• 作为产物：
  描述：

  烯丙基丙二酸二乙酯 、 5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-ylguanidine 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 以67%的产率得到2-(5-Allyl-4,6-dihydroxy-pyrimidin-2-ylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Fused pyrimidine based inhibitors of phosphodiesterase 7 (PDE7): synthesis and initial structure–activity relationships

  摘要：

  A series of fused pyrimidine based inhibitors of PDE7 have been derived from an earlier screening lead 1. The synthesis, structure-activity relationships (SAR) and selectivity against several other PDE family members are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.025