[(2S,6S)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 625081
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cnn2c1ncc(c2)C)cccc3
• InChI: InChI=1S/C20H20N4O3/c1-13-6-21-18-15(7-22-24(18)8-13)19(26)23-9-16-14-4-2-3-5-17(14)27-12-20(16,10-23)11-25/h2-8,16,25H,9-12H2,1H3/t16-,20-/m1/s1
• InChIKey: VVELAJCQOLJDNC-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9112946
• LogD (pH = 7.4): 0.9112978
• Log P: 0.91129786
• Molar Refractivity: 110.4152 cm^3
• Polarizability: 37.502037 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.74
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2