4-{2-methyl-2-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine

• ChemBase ID: 470550
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12nc([nH]c2cnn1C(c1ccccc1)C)C(CN1CCOCC1)(C)C
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)C(CN1CCOCC1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-15(16-7-5-4-6-8-16)25-18-17(13-21-25)22-19(23-18)20(2,3)14-24-9-11-26-12-10-24/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
• InChIKey: FBEQLNMMTLBAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-2-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine
• IUPAC Traditional name: 4-{2-methyl-2-[1-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine
• Synonyms: 5-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4852644
• LogD (pH = 7.4): 2.8394284
• Log P: 2.971501
• Molar Refractivity: 113.8245 cm^3
• Polarizability: 40.127914 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.49
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5