3-(3,4-dimethoxyphenethyl)-7-amino-6-(3,5-dimethylphenoxy)quinazolin-4(3H)-one hydrochloride | 1304696-16-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-(3,4-dimethoxyphenethyl)-7-amino-6-(3,5-dimethylphenoxy)quinazolin-4(3H)-one hydrochloride
• CAS: 1304696-16-9
• 化学式: C₂₆H₂₇N₃O₄*ClH
• 分子量: 481.979
• InChiKey: WLLBCSAEOSYECJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.07
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  88.6
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-(3,4-dimethoxyphenethyl)-7-amino-6-(3,5-dimethylphenoxy)quinazolin-4(3H)-one hydrochloride 、 氯乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.08h， 生成
  参考文献：
  名称：

  Parallel Solution Phase Synthesis of 3,6,7−4(3H)-Quinazolinones and Evaluation of Their Antitumor Activities against Human Cancer

  摘要：

  Three diversity points of 4(3H)-quinazolinone are introduced at the 3-, 6-, and 7-positions with an efficient parallel solution-phase synthetic method. A one-pot synthesis was developed that gave the key intermediate in high yield. Five hit compounds exhibit preferable activities against a panel of human tumor cell lines, which pointed out preliminary structure-activity relationships.

  DOI：

  10.1021/cc900173s
• 作为产物：
  描述：

  N-(3-(3,4-dimethoxyphenethyl)-6-(3,5-dimethylphenoxy)-4-oxo-3,4-dihydroquinazolin-7-yl)formamide 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 12.0h， 生成 3-(3,4-dimethoxyphenethyl)-7-amino-6-(3,5-dimethylphenoxy)quinazolin-4(3H)-one hydrochloride
  参考文献：
  名称：

  Parallel Solution Phase Synthesis of 3,6,7−4(3H)-Quinazolinones and Evaluation of Their Antitumor Activities against Human Cancer

  摘要：

  Three diversity points of 4(3H)-quinazolinone are introduced at the 3-, 6-, and 7-positions with an efficient parallel solution-phase synthetic method. A one-pot synthesis was developed that gave the key intermediate in high yield. Five hit compounds exhibit preferable activities against a panel of human tumor cell lines, which pointed out preliminary structure-activity relationships.

  DOI：

  10.1021/cc900173s