N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 677909
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)CC(C)C
• InChI: InChI=1S/C20H23N3O2/c1-14(2)10-17(13-24)21-20(25)16-8-9-19-22-18(12-23(19)11-16)15-6-4-3-5-7-15/h3-9,11-12,14,17,24H,10,13H2,1-2H3,(H,21,25)/t17-/m0/s1
• InChIKey: RJJLLEVVZREXMM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.75088 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.24649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6570497
• LogD (pH = 7.4): 2.844476
• Log P: 2.8475246
• Molar Refractivity: 99.0604 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.33