2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase ID: 863632
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H22N4O2/c23-4-3-11-6-19-17-14(7-20-22(17)8-11)18(24)21-9-15-12-1-2-13(5-12)16(15)10-21/h6-8,12-13,15-16,23H,1-5,9-10H2/t12-,13+,15-,16+
• InChIKey: ZPYLVMDUXCFUTN-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• Synonyms: 2-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69917136
• LogD (pH = 7.4): 0.6991746
• Log P: 0.69917464
• Molar Refractivity: 100.7943 cm^3
• Polarizability: 33.8696 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.25
• LOG S: -1.82
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3