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

• ChemBase ID: 734805
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn2c1nccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12(25)23-15-9-17(13-3-5-14(20)6-4-13)26-18(10-15)16-11-22-24-8-2-7-21-19(16)24/h2-8,11,15,17-18H,9-10H2,1H3,(H,23,25)/t15-,17-,18+/m1/s1
• InChIKey: ZOTXNYAGKJVLSO-NXHRZFHOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0068114
• LogD (pH = 7.4): 2.0068254
• Log P: 2.0068257
• Molar Refractivity: 108.9241 cm^3
• Polarizability: 37.92337 Å^3
• Polar Surface Area: 68.52 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: 1.21
• LOG S: -2.94
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3