[3-(3,4,5-三甲基-1H-吡唑-1-基)丙基]胺 | 69980-77-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: [3-(3,4,5-三甲基-1H-吡唑-1-基)丙基]胺
• 英文名称: 3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-amine
• 英文别名: 3-(3,4,5-trimethylpyrazol-1-yl)propan-1-amine
• CAS: 69980-77-4
• 化学式: C₉H₁₇N₃
• mdl: MFCD12827514
• 分子量: 167.254
• InChiKey: YRUTVJNXEQREHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  [3-(3,4,5-三甲基-1H-吡唑-1-基)丙基]胺 、 盐酸 以98%的产率得到
  参考文献：
  名称：

  POMARNACKA, E.;ROGULSKI, J., ACTA POL. PHARM., 1985, 42, N 3, 236-239

  摘要：

  DOI：

文献信息

• Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility
  作者：Matthew R. Naylor、Andrew M. Ly、Mason J. Handford、Daniel P. Ramos、Cameron R. Pye、Akihiro Furukawa、Victoria G. Klein、Ryan P. Noland、Quinn Edmondson、Alexandra C. Turmon、William M. Hewitt、Joshua Schwochert、Chad E. Townsend、Colin N. Kelly、Maria-Jesus Blanco、R. Scott Lokey

  DOI：10.1021/acs.jmedchem.8b01259

  日期：2018.12.27

  As drug discovery moves increasingly toward previously "undruggable" targets such as protein-protein interactions, lead compounds are becoming larger and more lipophilic. Although increasing lipophilicity can improve membrane permeability, it can also incur serious liabilities, including poor water solubility, increased toxicity, and faster metabolic clearance. Here we introduce a new efficiency metric, especially relevant to "beyond rule of 5" molecules, that captures, in a simple, unitless value, these opposing effects of lipophilicity on molecular properties. Lipophilic permeability efficiency (LPE) is defined as log D-dec/w(7.4) - m(lipo)cLogP + b(scaffold), where log D-dec/w(7.4) is the experimental decadiene-water distribution coefficient (pH 7.4), cLogP is the calculated octanol-water partition coefficient, and m(lipo) and b(scaffold) are scaling factors to standardize LPE values across different cLogP metrics and scaffolds. Using a variety of peptidic and nonpeptidic macrocycle drugs, we show that LPE provides a functional assessment of the efficiency with which a compound achieves passive membrane permeability at a given lipophilicity.
• POMARNACKA, E.;ROGULSKI, J., ACTA POL. PHARM., 1985, 42, N 3, 236-239
  作者：POMARNACKA, E.、ROGULSKI, J.

  DOI：——

  日期：——