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

• ChemBase ID: 358248
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12c(nc([nH]2)c2cc(CN3CCOCC3)ccc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)CN1CCOCC1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-23-19-17(16(22-23)14-5-6-14)20-18(21-19)15-4-2-3-13(11-15)12-24-7-9-25-10-8-24/h2-4,11,14H,5-10,12H2,1H3,(H,20,21)
• InChIKey: WPWGJBLFHKDLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.137491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92292476
• LogD (pH = 7.4): 2.231213
• Log P: 2.35721
• Molar Refractivity: 118.7835 cm^3
• Polarizability: 38.228218 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.2
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4