3-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 504772
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-23-13-21-11-16(23)12-24-17(25)19(22-18(24)26,8-5-14(2)3)15-6-9-20-10-7-15/h11,13-15,20H,4-10,12H2,1-3H3,(H,22,26)
• InChIKey: KEPUMHGLKGFNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(3-ethylimidazol-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3679934
• LogD (pH = 7.4): -1.2557741
• Log P: 1.1897204
• Molar Refractivity: 100.7406 cm^3
• Polarizability: 39.022842 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