N-[(2S,4R,6R)-2-(2-aminopyrimidin-5-yl)-6-cyclohexyloxan-4-yl]benzamide

• ChemBase ID: 673220
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: O1[C@H](c2cnc(nc2)N)C[C@H](NC(=O)c2ccccc2)C[C@@H]1C1CCCCC1
• Canonical SMILES: Nc1ncc(cn1)[C@@H]1C[C@@H](C[C@@H](O1)C1CCCCC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c23-22-24-13-17(14-25-22)20-12-18(26-21(27)16-9-5-2-6-10-16)11-19(28-20)15-7-3-1-4-8-15/h2,5-6,9-10,13-15,18-20H,1,3-4,7-8,11-12H2,(H,26,27)(H2,23,24,25)/t18-,19-,20+/m1/s1
• InChIKey: JWOMRVYJMVTSCC-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2-aminopyrimidin-5-yl)-6-cyclohexyloxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2-aminopyrimidin-5-yl)-6-cyclohexyloxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2-aminopyrimidin-5-yl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8916926
• LogD (pH = 7.4): 2.893367
• Log P: 2.8933885
• Molar Refractivity: 109.5173 cm^3
• Polarizability: 41.592747 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.8
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4