butyl (S)-4-(5-(tert-butoxy)-2-(6-hydroxy-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoyl)piperazine-1-carboxylate | 1198783-31-1

• 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: butyl (S)-4-(5-(tert-butoxy)-2-(6-hydroxy-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoyl)piperazine-1-carboxylate
• CAS: 1198783-31-1
• 化学式: C₂₉H₃₉N₅O₇
• 分子量: 569.658
• InChiKey: JVNFITGKWBGGMV-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  41.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  151.26
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-(吲哚甲基)四氢呋喃 、 butyl (S)-4-(5-(tert-butoxy)-2-(6-hydroxy-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoyl)piperazine-1-carboxylate 在 caesium carbonate 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Piperazinyl-glutamate-pyrimidines as potent P2Y12 antagonists for inhibition of platelet aggregation

  摘要：

  Piperazinyl-glutamate-pyrimidines were prepared with oxygen, nitrogen, and sulfur substitution at the 4-position of the pyrimidine leading to highly potent P2Y(12) antagonists. In particular, 4-substituted piperidine-4-pyrimidines provided compounds with exceptional potency. Pharmacokinetic and physicochemical properties were fine-tuned through modi. cations at the 4-position of the piperidine ring leading to compounds with good human PRP potency, selectivity, clearance and oral bioavailability. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.017
• 作为产物：
  描述：

  butyl (S)-4-(2-amino-4-tert-butoxycarbonylbutyryl)piperazine-1-carboxylate 、 6-羟基-2-苯基-嘧啶-4-羧酸 在 N-甲基吗啉 、 1-羟基苯并三唑 、 1,2-二氯乙烷 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 butyl (S)-4-(5-(tert-butoxy)-2-(6-hydroxy-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoyl)piperazine-1-carboxylate
  参考文献：
  名称：

  Piperazinyl-glutamate-pyrimidines as potent P2Y12 antagonists for inhibition of platelet aggregation

  摘要：

  Piperazinyl-glutamate-pyrimidines were prepared with oxygen, nitrogen, and sulfur substitution at the 4-position of the pyrimidine leading to highly potent P2Y(12) antagonists. In particular, 4-substituted piperidine-4-pyrimidines provided compounds with exceptional potency. Pharmacokinetic and physicochemical properties were fine-tuned through modi. cations at the 4-position of the piperidine ring leading to compounds with good human PRP potency, selectivity, clearance and oral bioavailability. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.017