N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 562304
• Molecular Formular: C18H14N8O2
• Molecular Mass: 374.35616
• Monoisotopic Mass: 374.12397173
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)c1occc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1noc(n1)c1ccco1)c1ccncc1
• InChI: InChI=1S/C18H14N8O2/c1-26-17-12(9-21-26)16(23-15(24-17)11-4-6-19-7-5-11)20-10-14-22-18(28-25-14)13-3-2-8-27-13/h2-9H,10H2,1H3,(H,20,23,24)
• InChIKey: XVVANDZAUHLUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459126
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2656562
• LogD (pH = 7.4): 2.267727
• Log P: 2.2677534
• Molar Refractivity: 133.8994 cm^3
• Polarizability: 38.19789 Å^3
• Polar Surface Area: 120.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.16
• LOG S: -2.97
• Polar Surface Area: 120.58 Å^2
• Rotatable Bonds: 5