4-amino-6,7-bis(4-methoxyphenyl)-1H-pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-amino-6,7-bis(4-methoxyphenyl)-1H-pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxide
• 英文别名: 6,7-bis(4-methoxyphenyl)-2,2-dioxo-1H-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
• 化学式: C₁₉H₁₇N₅O₄S
• 分子量: 411.441
• InChiKey: GMZFGCVLUBLQDQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  137
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-amino-6,7-bis(4-methoxyphenyl)-1H-pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxide 、 硫酸二甲酯 以23%的产率得到
  参考文献：
  名称：

  HERRERO, A.;OCHOA, C.;STUD, Y. M., AN. REAL ACAD. FARM., 55,(1989) N, C. 451-459

  摘要：

  DOI：
• 作为产物：
  描述：

  3,4,5-triamino-1,2,6-thiadiazine 1,1-dioxide 、 4,4'-二甲氧基苯酚酯 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以61%的产率得到4-amino-6,7-bis(4-methoxyphenyl)-1H-pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxide
  参考文献：
  名称：

  Novel Arylpyrazino[2,3-c][1,2,6]thiadiazine 2,2-Dioxides as Platelet Aggregation Inhibitors. 2. Optimization by Quantitative Structure−Activity Relationships

  摘要：

  In the previous paper (Part 1), we described the synthesis and antiplatelet activity of a series of phenyl- and heteroarylpyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxides. In this paper, we report the optimization of the platelet aggregation inhibitory activity by an iterative sequence of quantitative structure-activity relationship studies which encompassed synthesis and evaluation of the effects of structure variations at the 1-, 6-, and 7-positions of the heterocyclic system. A model has been established that correctly correlates antiplatelet activity in this series with the partial atomic charges calculated by a local density functional ab initio method. As a result of this study, the experimental platelet aggregation inhibitory activity of the lead compound was improved 300-fold.

  DOI：

  10.1021/jm981104b

文献信息

• Herrero, Angela; Ochoa, Carmen, Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 891 - 893
  作者：Herrero, Angela、Ochoa, Carmen

  DOI：——

  日期：——
• HERRERO, A.;OCHOA, C.;STUD, Y. M., AN. REAL ACAD. FARM., 55,(1989) N, C. 451-459
  作者：HERRERO, A.、OCHOA, C.、STUD, Y. M.

  DOI：——

  日期：——
• Novel Arylpyrazino[2,3-<i>c</i>][1,2,6]thiadiazine 2,2-Dioxides as Platelet Aggregation Inhibitors. 2. Optimization by Quantitative Structure−Activity Relationships
  作者：Nuria Campillo、Pilar Goya、Juan A. Páez

  DOI：10.1021/jm981104b

  日期：1999.8.1

  In the previous paper (Part 1), we described the synthesis and antiplatelet activity of a series of phenyl- and heteroarylpyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxides. In this paper, we report the optimization of the platelet aggregation inhibitory activity by an iterative sequence of quantitative structure-activity relationship studies which encompassed synthesis and evaluation of the effects of structure variations at the 1-, 6-, and 7-positions of the heterocyclic system. A model has been established that correctly correlates antiplatelet activity in this series with the partial atomic charges calculated by a local density functional ab initio method. As a result of this study, the experimental platelet aggregation inhibitory activity of the lead compound was improved 300-fold.