11-(1-benzyl-1H-imidazol-5-yl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 735405
• Molecular Formular: C18H14N6O
• Molecular Mass: 330.34336
• Monoisotopic Mass: 330.1229091
• SMILES: c1(c2n(cnc2)Cc2ccccc2)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1cncn1Cc1ccccc1
• InChI: InChI=1S/C18H14N6O/c25-18-22-14-6-12-13(7-15(14)23-18)21-17(20-12)16-8-19-10-24(16)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)(H2,22,23,25)
• InChIKey: YFQAFAJXFNLMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1-benzyl-1H-imidazol-5-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-(3-benzylimidazol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(1-benzyl-1H-imidazol-5-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.718132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9635208
• LogD (pH = 7.4): 2.20048
• Log P: 2.206118
• Molar Refractivity: 106.3485 cm^3
• Polarizability: 36.51581 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.07
• LOG S: -5.34
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3