6-(aminomethyl)-5-methyl-1H-indazol-3-amine | 368426-71-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 6-(aminomethyl)-5-methyl-1H-indazol-3-amine
• CAS: 368426-71-5
• 化学式: C₉H₁₂N₄
• 分子量: 176.221
• InChiKey: NGCAMOFLOHXCJY-UHFFFAOYSA-N

物化性质

• 沸点：
  451.1±40.0 °C(Predicted)
• 密度：
  1.318±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  80.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-(aminomethyl)-5-methyl-1H-indazol-3-amine 在 盐酸 、 碳酸氢钠 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring P3-Heterocycles with P1-Bicyclic arginine surrogates

  摘要：

  Novel, potent, and highly selective classes of thrombin inhibitors were identified, which resulted from judicious combination of P-4-aromatics and P-2-P-3-heterocyclic dipeptide surrogates with weakly basic (calcd pK(a) similar tonon-basic-8.6) bicyclic P-1-arginine mimics. The design, synthesis, and biological activity of achiral, non-covalent, orally bioavailable inhibitors NC1-NC44 featuring P-1-indazoles, benzimidazoles, indoles, benzotriazoles, and aminobenzisoxazoles is disclosed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00585-1
• 作为产物：
  描述：

  2-氟-5-甲基对苯二甲腈 在 硼烷四氢呋喃络合物 、 肼 作用下， 以 乙醇 为溶剂， 反应 32.0h， 生成 6-(aminomethyl)-5-methyl-1H-indazol-3-amine
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring P3-Heterocycles with P1-Bicyclic arginine surrogates

  摘要：

  Novel, potent, and highly selective classes of thrombin inhibitors were identified, which resulted from judicious combination of P-4-aromatics and P-2-P-3-heterocyclic dipeptide surrogates with weakly basic (calcd pK(a) similar tonon-basic-8.6) bicyclic P-1-arginine mimics. The design, synthesis, and biological activity of achiral, non-covalent, orally bioavailable inhibitors NC1-NC44 featuring P-1-indazoles, benzimidazoles, indoles, benzotriazoles, and aminobenzisoxazoles is disclosed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00585-1

文献信息

• Non-covalent thrombin inhibitors featuring P3-Heterocycles with P1-Bicyclic arginine surrogates
  作者：Jingrong Jean Cui、Gian-Luca Araldi、John E Reiner、Komandla Malla Reddy、Scott J Kemp、Jonathan Z Ho、Daniel V Siev、Lala Mamedova、Tony S Gibson、John A Gaudette、Nathaniel K Minami、Susanne M Anderson、Annette E Bradbury、Thomas G Nolan、J.Edward Semple

  DOI：10.1016/s0960-894x(02)00585-1

  日期：2002.10

  Novel, potent, and highly selective classes of thrombin inhibitors were identified, which resulted from judicious combination of P-4-aromatics and P-2-P-3-heterocyclic dipeptide surrogates with weakly basic (calcd pK(a) similar tonon-basic-8.6) bicyclic P-1-arginine mimics. The design, synthesis, and biological activity of achiral, non-covalent, orally bioavailable inhibitors NC1-NC44 featuring P-1-indazoles, benzimidazoles, indoles, benzotriazoles, and aminobenzisoxazoles is disclosed. (C) 2002 Elsevier Science Ltd. All rights reserved.