11-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 362124
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H18N4O2/c1-8-4-9(2)16(10(3)11(8)7-23)17-19-12-5-14-15(6-13(12)20-17)22-18(24)21-14/h4-6,23H,7H2,1-3H3,(H,19,20)(H2,21,22,24)
• InChIKey: VFEXAQPMNSCLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340451
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.2266126
• LogD (pH = 7.4): 3.2292736
• Log P: 3.2293522
• Molar Refractivity: 105.9464 cm^3
• Polarizability: 36.08881 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.91
• LOG S: -5.16
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 2