(S)-2-(4-{2-[4-Amino-2-(2,2-dimethyl-propionylamino)-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl]-ethyl}-benzoylamino)-pentanedioic acid diethyl ester | 221469-31-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-2-(4-{2-[4-Amino-2-(2,2-dimethyl-propionylamino)-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl]-ethyl}-benzoylamino)-pentanedioic acid diethyl ester
• CAS: 221469-31-4
• 化学式: C₃₀H₄₂N₆O₆
• 分子量: 582.7
• InChiKey: WRKWYTBETDYXFE-BPARTEKVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.27
• 重原子数：
  42.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  174.63
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (S)-2-(4-{2-[4-Amino-2-(2,2-dimethyl-propionylamino)-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl]-ethyl}-benzoylamino)-pentanedioic acid diethyl ester 在 sodium hydroxide 作用下， 以70%的产率得到5,10-dideaza-5,6,7,8-tetrahydroaminopterin
  参考文献：
  名称：

  The synthesis and biological activity of a series of 2,4-diaminopyrido[2,3-D]pyrimidine based antifolates as antineoplastic and antiarthritic agents

  摘要：

  A new series of 2,4-diaminopyrido[2,3-d]pyrimidine based antifolates 1-3 were synthesized through an efficient conversion of 2-pivaloyl-4-oxo-6-ethynylpyrido[2,3-d]pyrimidine 5 to the corresponding 4-amino analog 7 via the activated 1,2,4-triazole intermediate 6. Compound 7 was used as the key intermediate for the preparation of the final products. The detailed biological evaluation of these compounds both as antineoplastic and antiarthritic agents will be discussed. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00683-0
• 作为产物：
  描述：

  N-(6-Ethynyl-4-[1,2,4]triazol-1-yl-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethyl-propionamide 在 palladium on activated charcoal ammonium hydroxide 、 copper(l) iodide 、 四(三苯基膦)钯 、 氢气 、 三乙胺 作用下， 以 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 (S)-2-(4-{2-[4-Amino-2-(2,2-dimethyl-propionylamino)-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl]-ethyl}-benzoylamino)-pentanedioic acid diethyl ester
  参考文献：
  名称：

  The synthesis and biological activity of a series of 2,4-diaminopyrido[2,3-D]pyrimidine based antifolates as antineoplastic and antiarthritic agents

  摘要：

  A new series of 2,4-diaminopyrido[2,3-d]pyrimidine based antifolates 1-3 were synthesized through an efficient conversion of 2-pivaloyl-4-oxo-6-ethynylpyrido[2,3-d]pyrimidine 5 to the corresponding 4-amino analog 7 via the activated 1,2,4-triazole intermediate 6. Compound 7 was used as the key intermediate for the preparation of the final products. The detailed biological evaluation of these compounds both as antineoplastic and antiarthritic agents will be discussed. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00683-0