(2S)-3-(4-hydroxyphenyl)-2-{imidazo[1,2-a]pyridin-6-ylformamido}propanamide

• ChemBase ID: 754479
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(cn2c(ncc2)cc1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C17H16N4O3/c18-16(23)14(9-11-1-4-13(22)5-2-11)20-17(24)12-3-6-15-19-7-8-21(15)10-12/h1-8,10,14,22H,9H2,(H2,18,23)(H,20,24)/t14-/m0/s1
• InChIKey: QIJRZSRDVOAMQY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{imidazo[1,2-a]pyridin-6-ylformamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{imidazo[1,2-a]pyridin-6-ylformamido}propanamide
• Synonyms: N-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504169
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20371388
• LogD (pH = 7.4): 0.39835623
• Log P: 0.42643178
• Molar Refractivity: 88.9121 cm^3
• Polarizability: 33.080166 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.63
• LOG S: -1.52
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 5