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

• ChemBase ID: 671695
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H24N4O2/c1-16(28)27-19-12-20(11-17-7-3-2-4-8-17)29-22(13-19)18-14-25-23(26-15-18)21-9-5-6-10-24-21/h2-10,14-15,19-20,22H,11-13H2,1H3,(H,27,28)/t19-,20+,22+/m1/s1
• InChIKey: IGSFWAXSMLVOQC-URVUXULASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5966222
• LogD (pH = 7.4): 2.59667
• Log P: 2.5966704
• Molar Refractivity: 120.7052 cm^3
• Polarizability: 43.345276 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -2.6
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5