3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 652146
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1cncn1CC(C)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-7-19(15-5-8-20-9-6-15)17(25)24(18(26)22-19)12-16-10-21-13-23(16)11-14(2)3/h10,13-15,20H,4-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: GWBBXDCBRWOLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• Synonyms: 3-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6690855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2112367
• LogD (pH = 7.4): -1.0995855
• Log P: 1.345651
• Molar Refractivity: 100.5866 cm^3
• Polarizability: 39.022804 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.32
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7