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

• ChemBase ID: 528377
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)C
• Canonical SMILES: CC([C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1cnn2c1nccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)18-11-16(24-21(26)15-7-4-3-5-8-15)12-19(27-18)17-13-23-25-10-6-9-22-20(17)25/h3-10,13-14,16,18-19H,11-12H2,1-2H3,(H,24,26)/t16-,18-,19+/m1/s1
• InChIKey: LVJDSIMMKDOOFJ-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.776771
• LogD (pH = 7.4): 2.7767854
• Log P: 2.7767856
• Molar Refractivity: 113.9214 cm^3
• Polarizability: 39.504814 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4