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

• ChemBase ID: 533827
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c12nc(cc(c3[nH]c(=O)ccc3)c1cc[nH]2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2cccc(=O)[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H12N4O3/c19-12-3-1-2-10(17-12)9-6-11(16-7-13(20)21)18-14-8(9)4-5-15-14/h1-6H,7H2,(H,17,19)(H,20,21)(H2,15,16,18)
• InChIKey: BWQQAYKOURRBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8928308
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6205677
• LogD (pH = 7.4): -2.7130668
• Log P: -1.5610602
• Molar Refractivity: 79.2025 cm^3
• Polarizability: 28.610167 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.24
• LOG S: -2.38
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4