N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]-amino]ethyl]-N'-(3-pyridyl)urea | 1021948-74-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]-amino]ethyl]-N'-(3-pyridyl)urea
• 英文别名: N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]amino]ethyl]-N'-(3-pyridyl)urea；1-[2-[Bis[2-(pyridin-3-ylcarbamoylamino)ethyl]amino]ethyl]-3-pyridin-3-ylurea；1-[2-[bis[2-(pyridin-3-ylcarbamoylamino)ethyl]amino]ethyl]-3-pyridin-3-ylurea
• CAS: 1021948-74-2
• 化学式: C₂₄H₃₀N₁₀O₃
• 分子量: 506.567
• InChiKey: VYAPNTORAWZODO-UHFFFAOYSA-N

物化性质

• 熔点：
  175 °C(Solv: ethanol (64-17-5))
• 沸点：
  708.6±60.0 °C(Predicted)
• 密度：
  1.357 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  165
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]-amino]ethyl]-N'-(3-pyridyl)urea 、 水 、 zinc(II) sulfate 以 甲醇 、 水 为溶剂， 生成 [Zn(H2O)6][(N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]amino]ethyl]-N'-(3-pyridyl)urea)2(SO4)]
  参考文献：
  名称：

  具有持久性氢键腔的持久性结晶胶囊对硫酸盐的识别。

  摘要：

  DOI：

  10.1002/anie.200704937
• 作为产物：
  描述：

  三(2-氨基乙基)胺 、 3-异氰酸吡啶 以 甲苯 为溶剂， 反应 1.0h， 以92%的产率得到N-[2-[bis[2-[N'-(3-pyridyl)ureido]ethyl]-amino]ethyl]-N'-(3-pyridyl)urea
  参考文献：
  名称：

  硫酸盐离子包封在由第二球配位组装的笼形超分子结构中。

  摘要：

  一个三脚架tris（3-pyridylurea）受体（L）与金属硫酸盐MSO（4）（M = Mn，Zn）组装在一起，以提供包裹SO（4）的超分子笼子[SO（4）子集L（2）]。 （2-）通过第二球配位所保持的三维结构中的多个氢键的离子；（1）1 H NMR和负离子模式ESI-MS光谱显示溶液中有很强的硫酸盐结合。

  DOI：

  10.1039/b719019k

文献信息

• Full- or Half-Encapsulation of Sulfate Anion by a Tris(3-pyridylurea) Receptor: Effect of the Secondary Coordination Sphere
  作者：Fuyu Zhuge、Biao Wu、Jianjun Liang、Jin Yang、Yanyan Liu、Chuandong Jia、Christoph Janiak、Ning Tang、Xiao-Juan Yang

  DOI：10.1021/ic9012685

  日期：2009.11.2

  Self-assembly of the [Fe(DABP)(3)]SO4 (DABP = 5,5'-diamino-2,2'-bipyridine) or [Fe(biPy)(3)]SO4 (bipy = 2,2'-bipyridine) complex with a tripodal tris(3-pyridylurea) ligand (L) results in a layered structure that includes a sulfate anion in the cleft of one L molecule. The two compounds, [Fe(DABP)(3)[SO4 subset of L]center dot 10H(2)O (2) and [Fe(biPy)(3)[SO4 subset of L]center dot 9H(2)O.(3), show very similar sheets formed by the anionic units [SO4 subset of L](2-) and cationic building blocks ([Fe(DABP)(3)](2+) or [Fe(bipy)(3)](2+)). However, there are different water clusters that link the adjacent layers in the two products, that is, water parallelograms and quasi "water cubes" in 2 versus single water molecules, water dimers, and hexamers in 3. The half-encapsulation of sulfate by a single L molecule contrasts with the previously reported full-encapsulation of the sulfate ion by two L molecules in [M(H2O)(6)][SO4 subset of L-2] (1). This different anion encapsulation is traced to the hydrogen-acceptor properties of the pyridyl groups of L together with the hydrogen-bonding properties of the cation secondary coordination sphere for a solid-state packing optimization. In 1 the direct hydrogen bonding from the secondary coordination sphere of octahedral [M(H2O)(6)](2+) to L-pyridyl helps in the formation of an octahedral cation-anion coordination in the NaCl-type structure. In 2 and 3, crystal water instead of the cations has to satisfy the hydrogen-accepting demands of L. Consequently, a non-spherical and only partly water-surrounded half-encapsulated [SO4 subset of L](2-) anion allows for a closer approach of the [Fe(DAB)(3)](2+) or [Fe(bipy)(3)](2+) cations than the [SO4 subset of L-2](2-) anion. Then, the similar cation and anion size in 2 and 3 with the Coulomb attraction confined to a two-dimensional plane leads to the formation of a hexagonal BN (or graphite) lattice. Competition experiments with different anions for compound 2 reveal that SO42- can be selectively crystallized against NO3-, OAc-., or ClO4-.
• US9260326B2
  申请人：——

  公开号：US9260326B2

  公开（公告）日：2016-02-16
• Sulfate ion encapsulation in caged supramolecular structures assembled by second-sphere coordination
  作者：Biao Wu、Jianjun Liang、Jin Yang、Chuandong Jia、Xiao-Juan Yang、Hongrui Zhang、Ning Tang、Christoph Janiak

  DOI：10.1039/b719019k

  日期：——

  A tripodal tris(3-pyridylurea) receptor (L) assembles with metal sulfate salts MSO(4) (M=Mn, Zn) to afford supramolecular cages [SO(4) subset L(2)] that encapsulate the SO(4)(2-) ion via multiple hydrogen bonds in a three-dimensional structure held by second-sphere coordination; (1)H NMR and negative-ion mode ESI-MS spectra reveal significantly strong sulfate binding in solution.

  一个三脚架tris（3-pyridylurea）受体（L）与金属硫酸盐MSO（4）（M = Mn，Zn）组装在一起，以提供包裹SO（4）的超分子笼子[SO（4）子集L（2）]。 （2-）通过第二球配位所保持的三维结构中的多个氢键的离子；（1）1 H NMR和负离子模式ESI-MS光谱显示溶液中有很强的硫酸盐结合。
• Sulfate Recognition by Persistent Crystalline Capsules with Rigidified Hydrogen-Bonding Cavities
  作者：Radu Custelcean、Priscilla Remy、Peter V. Bonnesen、De-en Jiang、Bruce A. Moyer

  DOI：10.1002/anie.200704937

  日期：2008.2.22