N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide

• ChemBase ID: 718558
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1cnn2c1nccc2
• InChI: InChI=1S/C21H24N4O2/c1-15(26)24-17-12-18(9-8-16-6-3-2-4-7-16)27-20(13-17)19-14-23-25-11-5-10-22-21(19)25/h2-7,10-11,14,17-18,20H,8-9,12-13H2,1H3,(H,24,26)/t17-,18+,20+/m1/s1
• InChIKey: HZPGCNYCYDPTDJ-HBFSDRIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(2-phenylethyl)-6-pyrazolo[1,5-a]pyrimidin-3-yltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1359966
• LogD (pH = 7.4): 2.1360106
• Log P: 2.136011
• Molar Refractivity: 113.4753 cm^3
• Polarizability: 39.645885 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.06
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5