(1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 372876
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n12c(N3[C@@H]4C[C@H](C3)CCC4)cc(nc1cc(n2)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C15H20N4/c1-10-7-15(19-14(16-10)6-11(2)17-19)18-9-12-4-3-5-13(18)8-12/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: BOPVFXARWQVCIV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• Synonyms: 7-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.358811
• LogD (pH = 7.4): 2.359185
• Log P: 2.3591897
• Molar Refractivity: 85.7917 cm^3
• Polarizability: 28.477549 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.92
• LOG S: -3.56
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 1