4-amino-8-heptyl-5-methoxy-7-[(methoxycarbonyl)amino]pyrido[4,3-d]pyrimidin-2-(1H)-one | 184949-80-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 4-amino-8-heptyl-5-methoxy-7-[(methoxycarbonyl)amino]pyrido[4,3-d]pyrimidin-2-(1H)-one
• 英文别名: methyl N-(4-amino-8-heptyl-5-methoxy-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl)carbamate
• CAS: 184949-80-2
• 化学式: C₁₇H₂₅N₅O₄
• 分子量: 363.417
• InChiKey: WLJTYNFMOQTEEJ-UHFFFAOYSA-N

物化性质

• 熔点：
  165 °C (decomp)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  128
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-amino-8-heptyl-5-methoxy-7-[(methoxycarbonyl)amino]pyrido[4,3-d]pyrimidin-2-(1H)-one 在 三甲基氯硅烷 、 sodium iodide 作用下， 以 乙腈 为溶剂， 反应 42.0h， 以73%的产率得到4,7-diamino-8-heptyl-1H,6H-pyrido[4,3-d]pyrimidine-2,5-dione
  参考文献：
  名称：

  The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis

  摘要：

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.

  DOI：

  10.1021/jo990719t
• 作为产物：
  描述：

  2-amino-1,1,3-tricyano-1-decene 在 叔丁基锂 、 sodium methylate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 4-amino-8-heptyl-5-methoxy-7-[(methoxycarbonyl)amino]pyrido[4,3-d]pyrimidin-2-(1H)-one
  参考文献：
  名称：

  Mascal, Mark; Hecht, Nicholas M.; Warmuth, Ralf, Angewandte Chemie, 1996, vol. 108, # 19, p. 2348 - 2350

  摘要：

  DOI：

文献信息

• Mascal, Mark; Hecht, Nicholas M.; Warmuth, Ralf, Angewandte Chemie, 1996, vol. 108, # 19, p. 2348 - 2350
  作者：Mascal, Mark、Hecht, Nicholas M.、Warmuth, Ralf、Moore, Madeleine H.、Turkenburg, Johan P.

  DOI：——

  日期：——
• The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis
  作者：Mark Mascal、Nicholas M. Hext、Ralf Warmuth、James R. Arnall-Culliford、Madeleine H. Moore、Johan P. Turkenburg

  DOI：10.1021/jo990719t

  日期：1999.11.1

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.