2-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 383868
• Molecular Formular: C17H14N6O3
• Molecular Mass: 350.33146
• Monoisotopic Mass: 350.11273834
• SMILES: n1c(onc1C)c1cnc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc1
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(cn2)c2onc(n2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14N6O3/c1-9-21-17(26-23-9)10-2-3-13(19-7-10)12-6-14(20-8-15(24)25)22-16-11(12)4-5-18-16/h2-7H,8H2,1H3,(H,24,25)(H2,18,20,22)
• InChIKey: BIRFAOYYXFYQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-{4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9973876
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.64675844
• LogD (pH = 7.4): -0.94810045
• Log P: 0.91160315
• Molar Refractivity: 104.4815 cm^3
• Polarizability: 36.52194 Å^3
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.93
• LOG S: -2.15
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 5