5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione

• ChemBase ID: 674129
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CC(C1)c1ccncc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H20N4O3/c1-2-7-20-15(22)13(18-16(20)23)8-14(21)19-9-12(10-19)11-3-5-17-6-4-11/h3-6,12-13H,2,7-10H2,1H3,(H,18,23)
• InChIKey: TYOUQLYYUUOHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione
• Synonyms: 5-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}-3-propyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6102926
• LogD (pH = 7.4): -0.4977057
• Log P: -0.4959623
• Molar Refractivity: 82.6112 cm^3
• Polarizability: 31.910362 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.48
• LOG S: -1.11
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5