2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-4-imino-5-methyl-7-neopentyl-3-(phenylamino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-one | 1228665-12-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-4-imino-5-methyl-7-neopentyl-3-(phenylamino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-one
• 英文别名: 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one
• CAS: 1228665-12-0
• 化学式: C₂₆H₂₉N₉O
• 分子量: 483.576
• InChiKey: CWWUFBBZABABHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-5-methyl-7-neopentyl-3-(phenylamino)-4-thioxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-one 在 氨 、 mercury dichloride 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以90%的产率得到2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-4-imino-5-methyl-7-neopentyl-3-(phenylamino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-one
  参考文献：
  名称：

  [EN] ORGANIC COMPOUNDS
  [FR] COMPOSÉS ORGANIQUES

  摘要：

  本发明涉及可选取代的3-氨基-4,5-二氢-(1H或2H)-吡唑并[3,4-d]嘧啶-6(7H)-酮及其4-亚氨基或4-硫代氧衍生物，例如3-氨基-4-(硫代或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代或亚氨基)-4,5-二氢-1H-吡唑并[3,4-d]嘧啶-6(7H)-酮，以及制备它们的方法，它们作为药物的用途以及包括它们的药物组合物。

  公开号：

  WO2010065153A1

文献信息

• ORGANIC COMPOUNDS
  申请人：Li Peng

  公开号：US20120094966A1

  公开（公告）日：2012-04-19

  The present invention relates to optionally substituted 3-amino-4,5-dihydro-(1H or 2H)-pyrazolo[3,4-d]pyrimidin-6(7H)-ones and their 4-imino or 4-thioxo derivatives, e.g., 3-amino-4-(thioxo or imino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, 3-amino-4-(thioxo or imino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, 3-amino-4-(thioxo or imino)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, processes for their production, their use as pharmaceuticals and pharmaceutical compositions comprising them.

  本发明涉及可选取代的3-氨基-4,5-二氢-(1H或2H)-吡唑并[3,4-d]嘧啶-6(7H)-酮及其4-亚氨基或4-硫代氧衍生物，例如3-氨基-4-(硫代氧或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代氧或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代氧或亚氨基)-4,5-二氢-1H-吡唑并[3,4-d]嘧啶-6(7H)-酮，其生产方法，它们作为药物的用途以及包含它们的药物组合物。
• Optionally substituted 3-amino-4-(thioxo or imino)-4,5-dihydro-2H-pyrazolo [3,4-d]pyrimidin-6(7H)-ones
  申请人：Li Peng

  公开号：US08697710B2

  公开（公告）日：2014-04-15

  The present invention relates to optionally substituted 3-amino-4,5-dihydro-(1H or 2H)-pyrazolo[3,4-d]pyrimidin-6(7H)-ones and their 4-imino or 4-thioxo derivatives, e.g., 3-amino-4-(thioxo or imino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, 3-amino-4-(thioxo or imino)-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, 3-amino-4-(thioxo or imino)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6(7H)-ones, processes for their production, their use as pharmaceuticals and pharmaceutical compositions comprising them.

  本发明涉及可选择取代的3-氨基-4,5-二氢-(1H或2H)-吡唑并[3,4-d]嘧啶-6(7H)-酮及其4-亚氨基或4-硫代氧衍生物，例如3-氨基-4-(硫代或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代或亚氨基)-4,5-二氢-2H-吡唑并[3,4-d]嘧啶-6(7H)-酮，3-氨基-4-(硫代或亚氨基)-4,5-二氢-1H-吡唑并[3,4-d]嘧啶-6(7H)-酮，以及它们的制备方法，它们作为药物的用途以及包含它们的药物组合物。
• NOVEL USES
  申请人：INTRA-CELLULAR THERAPIES, INC.

  公开号：US20150374699A1

  公开（公告）日：2015-12-31

  The invention relates to the administration of inhibitors of phosphodiesterase 1 (PDE1) for the treatment of diseases or disorders characterized by disruption of or damage to various cGMP/PKG mediated pathways. In one embodiment the invention relates to inhibitors of phosphodiesterase 1 (PDE1) for treatment of cardiovascular disease and related disorders, e.g., congestive heart disease, atherosclerosis, myocardial infarction, and stroke.
• NOVEL COMBINATION
  申请人：Intra-Cellular Therapies, Inc.

  公开号：US20160038494A1

  公开（公告）日：2016-02-11

  The invention relates to the combination of inhibitors of phosphodiesterase 1 (PDE1) and inhibitors of Neprilysin (NEP) useful for the treatment of certain cardiovascular diseases or related disorders, e.g., hypertension, congestive heart disease, and post-myocardial infarction. In another embodiment, the invention relates to the combination of inhibitors of PDE1 and inhibitors of NEP for the treatment of diseases or disorders characterized by disruption of or damage to various cGMP/PKG mediated pathways in the cardiovascular system (e.g., in cardiac tissue or in arterial smooth muscle).
• METHOD FOR TREATING BRAIN OR NERVE INJURY
  申请人：CHILDREN'S MEDICAL CENTER CORPORATION

  公开号：US20200289518A1

  公开（公告）日：2020-09-17

  The invention provides a method for treating brain or nerve injury.