{[(1R,5S,6S)-3-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase ID: 488467
• Molecular Formular: C20H22FN5
• Molecular Mass: 351.4205832
• Monoisotopic Mass: 351.18592395
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C20H22FN5/c1-24(2)10-14-15-11-25(12-16(14)15)20-9-18(13-5-3-4-6-17(13)21)23-19-7-8-22-26(19)20/h3-9,14-16H,10-12H2,1-2H3/t14-,15-,16+
• InChIKey: UDSDEHQTDIPTML-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6S)-3-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC Traditional name: {[(1R,5S,6S)-3-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• Synonyms: ({(1R*,5S*,6r)-3-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5515365
• LogD (pH = 7.4): 0.48897403
• Log P: 2.8905745
• Molar Refractivity: 110.6442 cm^3
• Polarizability: 38.929096 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.04
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 4