(1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 601047
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-23-17-15(10-20-23)18(22-16(21-17)11-3-2-6-19-9-11)24-12-4-5-13(24)8-14(25)7-12/h2-3,6,9-10,12-14,25H,4-5,7-8H2,1H3/t12-,13+,14+
• InChIKey: ISIVKWZMLBCXTK-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6146526
• LogD (pH = 7.4): 1.6227398
• Log P: 1.6228441
• Molar Refractivity: 116.508 cm^3
• Polarizability: 36.5229 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -1.98
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2