2-butylamino-4-diethylamino-6-(3-ethoxycarbonylaminomethylbenzylamino)-s-triazine | 160155-66-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2-butylamino-4-diethylamino-6-(3-ethoxycarbonylaminomethylbenzylamino)-s-triazine
• CAS: 160155-66-8
• 化学式: C₂₂H₃₅N₇O₂
• 分子量: 429.566
• InChiKey: OZGNFOVKGMQEJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.79
• 重原子数：
  31.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  104.3
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-butylamino-4-diethylamino-6-(3-ethoxycarbonylaminomethylbenzylamino)-s-triazine 在 氢氧化钾 、 sodium perchlorate 作用下， 以 乙醇 为溶剂， 生成 2-[[3-[[[4-(Butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]guanidine;perchloric acid
  参考文献：
  名称：

  A flavin receptor. Strong binding ability of a melamine derivative bearing a guanidinium ion for 6-azaflavin: five hydrogen bonds formed in chloroform

  摘要：

  带有胍离子的三聚氰胺衍生物通过五个氢键与 6-氮杂黄素牢固结合，在 CHCl3 中结合常数为 140 000 mol–1 dm3。

  DOI：

  10.1039/c39940002583
• 作为产物：
  描述：

  在 potassium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 2-butylamino-4-diethylamino-6-(3-ethoxycarbonylaminomethylbenzylamino)-s-triazine
  参考文献：
  名称：

  A flavin receptor. Strong binding ability of a melamine derivative bearing a guanidinium ion for 6-azaflavin: five hydrogen bonds formed in chloroform

  摘要：

  带有胍离子的三聚氰胺衍生物通过五个氢键与 6-氮杂黄素牢固结合，在 CHCl3 中结合常数为 140 000 mol–1 dm3。

  DOI：

  10.1039/c39940002583

文献信息

• Functionalized Flavin Receptors. Regulation of Redox Properties of 6-Azaflavin via Hydrogen Bondings with Melamine Derivatives Bearing Guanidinium Ion(s) in Organic Solvents
  作者：Takeshi Kajiki、Hideki Moriya、Kazuhiko Hoshino、Tadashi Kuroi、Shin-ichi Kondo、Tatsuya Nabeshima、Yumihiko Yano

  DOI：10.1021/jo9913210

  日期：1999.12.1

  Melamine derivatives bearing guanidinium ion(s) were synthesized as a flavin receptor using hydrogen bonds. The receptors bind 6-aza-10-dodecylisoalloxazine (6-azaflavin, 6-AzaFl) quite strongly via five or seven hydrogen bonds in CHCl3 or CHCl3-MeCN. Redox potentials of 6-AzaFl were considerably affected by hydrogen bondings of the receptors (positive shift: Delta E-1/2 = 220-317 mV). Anionic semiquinone radical of 6-AzaFl was found to be stabilized by hydrogen bondings with a melamine derivative bearing an N-phenylguanidinium ion or two guanidinium ions. Effects of the hydrogen bondings on the oxidation activity of 6-AzaFl were kinetically investigated for the oxidation of N-benzyl-1,4-dihydronicotinamide (BNAH) and PhSH in CHCl3-MeCN under anaerobic conditions. It was found that the N(1)-hydrogen bonding facilitates a slight BNAH oxidation (<10-fold) and the N(5)-hydrogen bonding remarkably accelerates the rate of PhSH oxidation (10(3)-10(4)-fold).