| 1023954-15-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1023954-15-5
• 化学式: C₂₅H₃₃N₃O₂
• 分子量: 407.556
• InChiKey: AFRZFKNZOSKWHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.45
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  55.32
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-cyclopentyl-4-p-tolyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
  参考文献：
  名称：

  2-Alkyl-4-aryl-pyrimidine fused heterocycles as selective 5-HT2A antagonists

  摘要：

  The synthesis and SAR for a novel series of 2-alkyl-4-aryl-tetrahydro-pyrido-pyrimidines and 2-alkyl-4-aryl-tetrahydropyrimido-azepines is described. Representative compounds were shown to be subtype selective 5-HT2A antagonists. Optimal placement of a basic nitrogen relative to the pyrimidine and the presence of a 4-fluorophenyl group in the pyrimidine 4-position was found to have a profound effect on affinity and selectivity. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.090
• 作为产物：
  描述：

  、 4-甲苯硼酸 在 Pd(dppf)Cl*CH₂Cl₂ 1,1'-双(二苯基膦)二茂铁 、 potassium phosphate 作用下， 以 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  2-Alkyl-4-aryl-pyrimidine fused heterocycles as selective 5-HT2A antagonists

  摘要：

  The synthesis and SAR for a novel series of 2-alkyl-4-aryl-tetrahydro-pyrido-pyrimidines and 2-alkyl-4-aryl-tetrahydropyrimido-azepines is described. Representative compounds were shown to be subtype selective 5-HT2A antagonists. Optimal placement of a basic nitrogen relative to the pyrimidine and the presence of a 4-fluorophenyl group in the pyrimidine 4-position was found to have a profound effect on affinity and selectivity. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.090