4-({3-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine

• ChemBase ID: 759329
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-2-17(14-26-8-10-28-11-9-26)12-18(3-1)20-24-19-13-23-27(21(19)25-20)15-16-4-6-22-7-5-16/h1-7,12-13H,8-11,14-15H2,(H,24,25)
• InChIKey: XAVMBFJQSKKBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({3-[1-(pyridin-4-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine
• Synonyms: 5-[3-(4-morpholinylmethyl)phenyl]-1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.302991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36671042
• LogD (pH = 7.4): 1.8265989
• Log P: 1.9528441
• Molar Refractivity: 129.2485 cm^3
• Polarizability: 42.20875 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -1.79
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5