(2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide

• ChemBase ID: 391739
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)[C@@H](N)CCCCN)c(cc1)OC
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2)N
• InChI: InChI=1S/C19H23N5O3/c1-26-15-8-7-12(19-24-17-16(27-19)6-4-10-22-17)11-14(15)23-18(25)13(21)5-2-3-9-20/h4,6-8,10-11,13H,2-3,5,9,20-21H2,1H3,(H,23,25)/t13-/m0/s1
• InChIKey: JRNAQKAUSJYUTL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide
• IUPAC Traditional name: (2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide
• Synonyms: (2S)-2,6-diamino-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)hexanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781652
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5665064
• LogD (pH = 7.4): -2.4888582
• Log P: 0.91405284
• Molar Refractivity: 113.7326 cm^3
• Polarizability: 40.361225 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.18
• LOG S: -3.35
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 8