1-{(1-benzyl-1H-tetrazol-5-yl)[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl}-4-cyclobutyl-1,4-diazepane | 1177252-29-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 英文名称: 1-{(1-benzyl-1H-tetrazol-5-yl)[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl}-4-cyclobutyl-1,4-diazepane
• 英文别名: 4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)phenyl)-2-methylthiazole；4-[4-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole
• CAS: 1177252-29-7
• 化学式: C₂₈H₃₃N₇S
• 分子量: 499.683
• InChiKey: FGEZCXSLGZDZKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  91.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-cyclobutyl-1,4-diazepane 、 4-(2-甲基-1,3-噻唑)苯甲醛 、 苄异腈 在 叠氮基三甲基硅烷 作用下， 以 甲醇 为溶剂， 反应 18.0h， 生成 1-{(1-benzyl-1H-tetrazol-5-yl)[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl}-4-cyclobutyl-1,4-diazepane
  参考文献：
  名称：

  Discovery of substituted benzyl tetrazoles as histamine H3 receptor antagonists

  摘要：

  A series of potent and subtype selective H3 receptor antagonists containing a novel tetrazole core and diamine motif is reported. A one-pot multi-component Ugi reaction was utilised to rapidly develop the structure-activity relationships (SAR) of these compounds. Optimisation for liver microsome stability (t(1/2) >60 min), minimal CYP inhibition (IC(50) >50 mu M) and high cell permeability (Caco-2 P(app) >20 x 10 (6) cm/s) identified several compounds with drug-like properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.009

文献信息

• Discovery of substituted benzyl tetrazoles as histamine H3 receptor antagonists
  作者：Adam J. Davenport、Christopher C. Stimson、Massimo Corsi、Darshan Vaidya、Edward Glenn、Timothy D. Jones、Sarah Bailey、Mark J. Gemkow、Ulrike Fritz、David J. Hallett

  DOI：10.1016/j.bmcl.2010.07.009

  日期：2010.9

  A series of potent and subtype selective H3 receptor antagonists containing a novel tetrazole core and diamine motif is reported. A one-pot multi-component Ugi reaction was utilised to rapidly develop the structure-activity relationships (SAR) of these compounds. Optimisation for liver microsome stability (t(1/2) >60 min), minimal CYP inhibition (IC(50) >50 mu M) and high cell permeability (Caco-2 P(app) >20 x 10 (6) cm/s) identified several compounds with drug-like properties. (C) 2010 Elsevier Ltd. All rights reserved.