2-(2-异丙基-1,3-噻唑-4-基)乙胺双盐酸盐 | 202817-08-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-(2-异丙基-1,3-噻唑-4-基)乙胺双盐酸盐
• 英文名称: 2-(2-Isopropyl-1,3-thiazol-4-yl)ethanamine
• 英文别名: 2-[2-(Propan-2-yl)-1,3-thiazol-4-yl]ethan-1-amine；2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanamine
• CAS: 202817-08-1
• 化学式: C₈H₁₄N₂S
• mdl: MFCD09971285
• 分子量: 170.279
• InChiKey: WMHRCWKIEPTSAU-UHFFFAOYSA-N

物化性质

• 沸点：
  254.8±15.0 °C(Predicted)
• 密度：
  1.072±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934100090

反应信息

• 作为反应物：
  描述：

  甲醇 、 苯乙酸 、 2-(2-异丙基-1,3-噻唑-4-基)乙胺双盐酸盐 、 溴乙酸 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility

  摘要：

  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.

  DOI：

  10.1021/acs.jmedchem.8b01259

文献信息

• [EN] 1-PHENYL-SUBSTITUTED HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLYLÉS 1-PHÉNYL-SUBSTITUÉS ET LEUR UTILISATION EN TANT QUE MODULATEURS DU RÉCEPTEUR DE LA PROSTAGLANDINE D2
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2014006585A1

  公开（公告）日：2014-01-09

  The present invention relates to 1-phenyl-substituted heterocyclyl derivatives of the formula (I), wherein Y, Z, R1, R2, R3 and R4 are as described in the description and their use as prostaglandin receptor modulators, most particularly as prostaglandin D2 receptor modulators, in the treatment of various prostaglandin-mediated diseases and disorders, to pharmaceutical compositions containing these compounds and to processes for their preparation.

  本发明涉及式(I)的1-苯基取代的杂环衍生物，其中Y、Z、R1、R2、R3和R4如描述中所述，以及它们作为前列腺素受体调节剂的使用，尤其是作为前列腺素D2受体调节剂，在治疗各种前列腺素介导的疾病和失调中的应用，以及包含这些化合物的药物组合物和它们的制备方法。
• 1-PHENYL-SUBSTITUTED HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：US20150158883A1

  公开（公告）日：2015-06-11

  The present invention relates to 1-phenyl-substituted heterocyclyl derivatives of the formula (I), wherein Y, Z, R 1 , R 2 , R 3 and R 4 are as described in the description and their use as prostaglandin receptor modulators, most particularly as prostaglandin D 2 receptor modulators, in the treatment of various prostaglandin-mediated diseases and disorders, to pharmaceutical compositions containing these compounds and to processes for their preparation.

  本发明涉及式(I)的1-苯基取代的杂环基衍生物，其中Y、Z、R1、R2、R3和R4如描述中所述，并且它们作为前列腺素受体调节剂的用途，尤其是前列腺素D2受体调节剂，在治疗各种前列腺素介导的疾病和障碍中使用，以及包含这些化合物的制药组合物和其制备方法。
• Receptors and spacers for a fluorescence-based lead ion chemosensor
  申请人：Robert Bosch GmbH

  公开号：US11193891B2

  公开（公告）日：2021-12-07

  Provided are chemosensor compounds of formula (I) useful for detecting an ion, such as Pb2+ in an aqueous sample. Also provided are a chemosensor device including such compounds and methods of use thereof.

  本发明提供了用于检测水样中离子（如 Pb2+）的式（I）化学传感器化合物。此外，还提供了包括此类化合物的化学传感器装置及其使用方法。
• RECEPTORS AND SPACERS FOR A FLUORESCENCE-BASED LEAD ION CHEMOSENSOR
  申请人：Robert Bosch GmbH

  公开号：US20210190695A1

  公开（公告）日：2021-06-24

  Provided are chemosensor compounds of formula (I) useful for detecting an ion, such as Pb 2+ in an aqueous sample. Also provided are chemosensor device including such compounds, and methods of use thereof.
• US9169270B2
  申请人：——

  公开号：US9169270B2

  公开（公告）日：2015-10-27