(1R,5S)-8-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 400964
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1[C@@H]2CNC[C@H]1CC2)C1CCCC1
• InChI: InChI=1S/C17H24N6/c1-22-16-14(10-19-22)17(21-15(20-16)11-4-2-3-5-11)23-12-6-7-13(23)9-18-8-12/h10-13,18H,2-9H2,1H3/t12-,13+
• InChIKey: RWHJSNKTKQHWKE-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: 6-cyclopentyl-4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44100627
• LogD (pH = 7.4): 1.130193
• Log P: 2.6469827
• Molar Refractivity: 101.5105 cm^3
• Polarizability: 34.607544 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -0.93
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2