| 143028-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 143028-55-1
• 化学式: C₂₇H₂₃N₃O₂
• 分子量: 422.491
• InChiKey: JASCGVVQRZQLJN-QNLPYAOMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.07
• 重原子数：
  32.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  56.89
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 magnesium(II) perchlorate 、 1-苯甲基-1,4-二氢烟酰胺 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 、
  参考文献：
  名称：

  Diastereoface differentiating “(net) hydride transfer” in novel 5-deazaflavins modified at pyrimidine ring

  摘要：

  In novel 5-deazaflavin models (1)-(5) where one face of the pyrimidine ring moiety is flanked, "(net) hydride transfer" from BNAH occurred at mainly C(5) on the face which aligns with the open side of the pyrimidine ring. The degree of diastereoface differentiation depends on the bulkiness of the substituent on phenyl group at N(3). The results revealed that the pyrimidine Ting moiety of flavin ring system interacts with the carbamoyl group of BNAH in the transition state of the "(net) hydride transfer" reaction. Diastereoface differentiating "(net) hydride abstraction" from the reduced 5-deazaflavin was also investigated.

  DOI：

  10.1016/s0040-4039(00)79844-3
• 作为产物：
  描述：

  2-fluoro-<α-2H>benzaldehyde 、 3-(2-Isopropyl-phenyl)-6-p-tolylamino-1H-pyrimidine-2,4-dione 生成
  参考文献：
  名称：

  Diastereoface differentiating “(net) hydride transfer” in novel 5-deazaflavins modified at pyrimidine ring

  摘要：

  In novel 5-deazaflavin models (1)-(5) where one face of the pyrimidine ring moiety is flanked, "(net) hydride transfer" from BNAH occurred at mainly C(5) on the face which aligns with the open side of the pyrimidine ring. The degree of diastereoface differentiation depends on the bulkiness of the substituent on phenyl group at N(3). The results revealed that the pyrimidine Ting moiety of flavin ring system interacts with the carbamoyl group of BNAH in the transition state of the "(net) hydride transfer" reaction. Diastereoface differentiating "(net) hydride abstraction" from the reduced 5-deazaflavin was also investigated.

  DOI：

  10.1016/s0040-4039(00)79844-3