(1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 658130
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-22(4-2)11-13-9-20-18-17(10-21-23(18)12-13)19(26)24-14-5-6-15(24)8-16(25)7-14/h9-10,12,14-16,25H,3-8,11H2,1-2H3/t14-,15+,16+
• InChIKey: JCMRESSHJXBIRV-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3752224
• LogD (pH = 7.4): -0.6147935
• Log P: 0.44936892
• Molar Refractivity: 111.291 cm^3
• Polarizability: 38.028893 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.89
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5