(2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

• ChemBase ID: 1949
• Molecular Formular: C26H21N3O4
• Molecular Mass: 439.46264
• Monoisotopic Mass: 439.15320617
• SMILES: Oc1ccc(C[C@]2(O)N=c3n(cc(nc3Cc3ccccc3)c3ccc(O)cc3)C2=O)cc1
• Canonical SMILES: Oc1ccc(cc1)C[C@]1(O)N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1
• InChIKey: ULLMMKZQNNBLRN-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one
• IUPAC Traditional name: (2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one
• Synonyms: 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

Database IDs

• PubChem SID: 46507421; 160965404
• PubChem CID: 46936320

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: 3.58
• LOG S: -4.48
• Solubility (Water): 1.47e-02 g/l

JChem

• Log P: 4.1738677
• Molar Refractivity: 124.1641 cm^3
• Polarizability: 47.101646 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.930166
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.16826
• LogD (pH = 7.4): 4.1611633

DETAILS

DrugBank - DB02194

Drug information: experimental