5-ethyl-5-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 415040
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H19N5O4/c1-2-15(13(23)16-14(24)17-15)9-5-7-20(8-6-9)12(22)10-3-4-11(21)19-18-10/h3-4,9H,2,5-8H2,1H3,(H,19,21)(H2,16,17,23,24)
• InChIKey: AGIYTVDZWSGFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.572582
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.682666
• LogD (pH = 7.4): -0.6852867
• Log P: -0.68263245
• Molar Refractivity: 84.1576 cm^3
• Polarizability: 31.654146 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.38
• LOG S: -1.76
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 3