1-tert.-Butyl-guanidin | 19180-20-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-tert.-Butyl-guanidin
• 英文别名: t-butylguanidine；t-Butylguanidin；2-tert-butylguanidine
• CAS: 19180-20-2
• 化学式: C₅H₁₃N₃
• 分子量: 115.178
• InChiKey: CVNWTAXWQHMONY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (3Z)-1-cyclopropyl-4-(dimethylamino)-3-[2-(pyridin-4-ylamino)pyrimidin-4-yl]but-3-en-2-one 、 1-tert.-Butyl-guanidin 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 N2'-(tert-butyl)-4'-(cyclopropylmethyl)-N2-(pyridin-4-yl)-[4,5'-bipyrimidine]-2,2'-diamine
  参考文献：
  名称：

  Potent, Selective, and Orally Bioavailable Inhibitors of VPS34 Provide Chemical Tools to Modulate Autophagy in Vivo

  摘要：

  Autophagy is a dynamic process that regulates lysosomal-dependent degradation of cellular components. Until recently the study of autophagy has been hampered by the lack of reliable pharmacological tools, but selective inhibitors are now available to modulate the PI 3-kinase VPS34, which is required for autophagy. Here we describe the discovery of potent and selective VPS34 inhibitors, their pharmacokinetic (PK) properties, and ability to inhibit autophagy in cellular and mouse models.

  DOI：

  10.1021/acsmedchemlett.5b00335
• 作为产物：
  描述：

  tert-butyl cyanamide 在 氯化铵 作用下， 生成 1-tert.-Butyl-guanidin
  参考文献：
  名称：

  1-金刚烷基胍的合成及抗病毒特性。一种制备叔烷基胍的改良方法。

  摘要：

  DOI：

  10.1021/jm00304a045

文献信息

• Monosubstituted guanidines from primary amines and aminoiminomethanesulfonic acid
  作者：Keekyung Kim、Yi-Tsong Lin、Harry S Mosher

  DOI：10.1016/0040-4039(88)85116-5

  日期：1988.1

  Aminoiminomethanesulfonic acid, H2N-C(NH)SO3H, converts primary amines to the corresponding guanidine derivatives at 20°C. This crystalline reagent is readily prepared by the peracetic acid oxidation of fonnamidinesulfim'c acid, H2N-C(NH)SO2H. The synthesis is illustrated by a representative group of simple monosubstituted guanidines shown in Table I.

  氨基亚氨基甲烷磺酸H 2 N-C（= NH）SO 3 H在20°C下将伯胺转化为相应的胍衍生物。该结晶试剂可通过过甲酰亚砜酸H 2 N-C（= NH）SO 2 H的过氧乙酸氧化而容易地制备。合成方法由表I中所示的一组代表性的简单单取代胍表示。
• [EN] PYRIMIDINES AND VARIANTS THEREOF, AND USES THEREFOR<br/>[FR] PYRIMIDINES ET VARIANTES DE CELLES-CI, ET LEURS UTILISATIONS
  申请人：AFFERENT PHARMACEUTICALS INC

  公开号：WO2017160569A1

  公开（公告）日：2017-09-21

  The present disclosure provides pyrimidine compounds and uses thereof, for example, for the treatment of diseases associated with P2X purinergic receptors. In certain aspects, the present disclosure provides P2X3 and/or P2X2/3 antagonists which are useful, for example, for the treatment of visceral organ, cardiovascular and pain-related diseases, conditions and disorders.

  本公开提供嘧啶化合物及其用途，例如用于治疗与P2X嘌呤受体相关的疾病。在某些方面，本公开提供P2X3和/或P2X2/3拮抗剂，这些拮抗剂可用于治疗内脏器官、心血管和与疼痛相关的疾病、症状和障碍。
• Sympathetic nervous system blocking agents. V. Derivatives of isobutyl-, tert-butyl-, and neopentylguanidine
  作者：James H. Short、C. Wayne Ours、Walter J. Ranus

  DOI：10.1021/jm00312a006

  日期：1968.11
• Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2
  作者：James F. Blake、John J. Gaudino、Jason De Meese、Peter Mohr、Mark Chicarelli、Hongqi Tian、Rustam Garrey、Allen Thomas、Christopher S. Siedem、Michael B. Welch、Gabrielle Kolakowski、Robert Kaus、Michael Burkard、Matthew Martinson、Huifen Chen、Brian Dean、Danette A. Dudley、Stephen E. Gould、Patricia Pacheco、Sheerin Shahidi-Latham、Weiru Wang、Kristina West、Jianping Yin、John Moffat、Jacob B. Schwarz

  DOI：10.1016/j.bmcl.2014.04.068

  日期：2014.6

  The discovery and optimization of a series of tetrahydropyridopyrimidine based extracellular signal-regulated kinase (Erks) inhibitors discovered via HTS and structure based drug design is reported. The compounds demonstrate potent and selective inhibition of Erk2 and knockdown of phospho-RSK levels in HepG2 cells and tumor xenografts. (C) 2014 Elsevier Ltd. All rights reserved.
• KIM, KEEKYUNG;LIN, YI-TSONG;MOSHER, HARRY S., TETRAHEDRON. LETT., 29,(1988) N 26, C. 3183-3186
  作者：KIM, KEEKYUNG、LIN, YI-TSONG、MOSHER, HARRY S.

  DOI：——

  日期：——