6-tert-butyl-1-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 575674
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)C1OCCC1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1noc(n1)C1CCCO1)C(C)(C)C
• InChI: InChI=1S/C18H25N7O2/c1-18(2,3)17-22-14(11-10-20-25(4)15(11)23-17)19-8-7-13-21-16(27-24-13)12-6-5-9-26-12/h10,12H,5-9H2,1-4H3,(H,19,22,23)
• InChIKey: YMHAZHUHNOGMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-1-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-1-methyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01502
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0456839
• LogD (pH = 7.4): 3.0457852
• Log P: 3.0457866
• Molar Refractivity: 114.3593 cm^3
• Polarizability: 38.060932 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6