tert-butyl (7-(allylamino)-4-(benzyloxy)-6-cyanopyrido[2,3-d]pyrimidin-2-yl)(methyl)carbamate | 1252603-22-7

• 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: tert-butyl (7-(allylamino)-4-(benzyloxy)-6-cyanopyrido[2,3-d]pyrimidin-2-yl)(methyl)carbamate
• CAS: 1252603-22-7
• 化学式: C₂₄H₂₆N₆O₃
• 分子量: 446.509
• InChiKey: LLSVUIUMLFSVQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.44
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  113.26
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (7-(allylamino)-4-(benzyloxy)-6-cyanopyrido[2,3-d]pyrimidin-2-yl)(methyl)carbamate 、 三氯乙酰异氰酸酯 以 二氯甲烷 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Water-Soluble J-Type Rosette Nanotubes with Giant Molar Ellipticity

  摘要：

  A new self-assembling tricyclic module (x K1) featuring the Watson Crick H-bonding arrays of guanine and cytosine fused to an internal pyridine ring was synthesized. When dissolved in water at room temperature, this module rapidly self-assembles into hexameric rosettes, which then stack to form J-type rosette nanotubes (RNTs) with increased inner/outer diameters and the largest molar ellipticity ever reported (4 x 10(6) deg.M-1.m(-1)). Using a combination of imaging and spectroscopic techniques we established the structure of x K1-RNT and have shown that the extended pi system of the self-assembling module resulted in a new family of J-type RNTs with enhanced inter-modular electronic communication.

  DOI：

  10.1021/ja105028w
• 作为产物：
  描述：

  、 丙烯胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以400 mg的产率得到tert-butyl (7-(allylamino)-4-(benzyloxy)-6-cyanopyrido[2,3-d]pyrimidin-2-yl)(methyl)carbamate
  参考文献：
  名称：

  Water-Soluble J-Type Rosette Nanotubes with Giant Molar Ellipticity

  摘要：

  A new self-assembling tricyclic module (x K1) featuring the Watson Crick H-bonding arrays of guanine and cytosine fused to an internal pyridine ring was synthesized. When dissolved in water at room temperature, this module rapidly self-assembles into hexameric rosettes, which then stack to form J-type rosette nanotubes (RNTs) with increased inner/outer diameters and the largest molar ellipticity ever reported (4 x 10(6) deg.M-1.m(-1)). Using a combination of imaging and spectroscopic techniques we established the structure of x K1-RNT and have shown that the extended pi system of the self-assembling module resulted in a new family of J-type RNTs with enhanced inter-modular electronic communication.

  DOI：

  10.1021/ja105028w