(2S)-3-(4-hydroxyphenyl)-2-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)propanamide

• ChemBase ID: 610254
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12n(c(cn1)CC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H20N4O3/c1-12-3-2-8-23-14(11-21-19(12)23)10-17(25)22-16(18(20)26)9-13-4-6-15(24)7-5-13/h2-8,11,16,24H,9-10H2,1H3,(H2,20,26)(H,22,25)/t16-/m0/s1
• InChIKey: FQRZSEORPDNCBO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamido)propanamide
• Synonyms: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5037985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.04566998
• LogD (pH = 7.4): 0.7853245
• Log P: 0.84001964
• Molar Refractivity: 97.8822 cm^3
• Polarizability: 36.883976 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -1.98
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 6