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

• ChemBase ID: 834293
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: C(=O)(N[C@H]1C[C@@H](c2cnc(nc2)c2ncccc2)O[C@H](C1)CC)c1ccccc1
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1cnc(nc1)c1ccccn1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-2-19-12-18(27-23(28)16-8-4-3-5-9-16)13-21(29-19)17-14-25-22(26-15-17)20-10-6-7-11-24-20/h3-11,14-15,18-19,21H,2,12-13H2,1H3,(H,27,28)/t18-,19+,21+/m1/s1
• InChIKey: QKXIYTQAUQVJOF-DYXWJJEUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1691043
• LogD (pH = 7.4): 3.169152
• Log P: 3.1691525
• Molar Refractivity: 121.2807 cm^3
• Polarizability: 43.203712 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: 1.57
• LOG S: -3.37
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5