3-amino-5-methyl-5-(4-pyridyl)hydantoin | 1228428-16-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 3-amino-5-methyl-5-(4-pyridyl)hydantoin
• 英文别名: 3-amino-5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione；3-amino-5-methyl-5-(4-pyridyl)-hydantoin
• CAS: 1228428-16-7
• 化学式: C₉H₁₀N₄O₂
• 分子量: 206.204
• InChiKey: HNHXBOIUQDXLBR-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.28
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  88.32
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-amino-5-methyl-5-(4-pyridyl)hydantoin 、 氯化铂 以 乙醇 、 水 为溶剂， 以61%的产率得到cis-tetrachlorido-bis(3-amino-5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione)platinum(IV)
  参考文献：
  名称：

  Novel Pt(II) and Pt(IV) complexes with 3-amino-5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione. Synthesis, physicochemical, chemometric and pharmacological investigation

  摘要：

  Platinum(II) and platinum(IV) complexes with 3-amino-5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) with general formulae cis-[PtL2X2]center dot nH(2)O and [PtL2Cl4], where X = Cl-, Br-, I- and n = 2-4) were synthesized. The novel compounds were fully characterized by elemental analysis, IR, H-1, C-13, Pt-195 NMR spectra, thermal analysis and molar conductivity. The geometry of Pt(II) complexes and of the organic ligand in the gas phase were optimized using the hybrid DFT method B3LYP with LANL2DZ and 6-31G** basis sets. Some physicochemical parameters as dipole moment, HOMO, LUMO energies and ESP charges were calculated. The comparison of the bond length and angles, obtained from the X-ray analysis and DFT calculations is realized. The cytotoxic effects of these complexes in human T-cell leukemia KE-37 (SKW-3) are reported. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.01.008