2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase ID: 551467
• Molecular Formular: C18H25N7O3
• Molecular Mass: 387.4362
• Monoisotopic Mass: 387.2018877
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H25N7O3/c1-11(2)16-21-17-13(8-19-24(17)3)18(22-16)25-5-6-27-12(9-25)7-15-20-14(10-26-4)23-28-15/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: WYIKZVCHJHCGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• Synonyms: 6-isopropyl-4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.3199115
• LogD (pH = 7.4): 2.3199966
• Log P: 2.3199975
• Molar Refractivity: 115.5515 cm^3
• Polarizability: 38.78992 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.77
• LOG S: -2.68
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 6