N-[(2R,4R,6S)-2-phenyl-6-[2-(pyridin-2-yl)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase ID: 497160
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: O1[C@H](c2cnc(nc2)c2ncccc2)C[C@@H](C[C@@H]1c1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-15(27)26-18-11-20(16-7-3-2-4-8-16)28-21(12-18)17-13-24-22(25-14-17)19-9-5-6-10-23-19/h2-10,13-14,18,20-21H,11-12H2,1H3,(H,26,27)/t18-,20-,21+/m1/s1
• InChIKey: WBALETQOGIQXPJ-NRSPTQNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-phenyl-6-[2-(pyridin-2-yl)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-phenyl-6-[2-(pyridin-2-yl)pyrimidin-5-yl]oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-phenyl-6-(2-pyridin-2-ylpyrimidin-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3223228
• LogD (pH = 7.4): 2.3223703
• Log P: 2.3223708
• Molar Refractivity: 115.9502 cm^3
• Polarizability: 41.575726 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.36
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4