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

• ChemBase ID: 847610
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(CC(=O)O)ccc1)NCc1ncccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O2/c26-20(27)11-14-4-3-5-15(10-14)18-12-19(25-21-17(18)7-9-23-21)24-13-16-6-1-2-8-22-16/h1-10,12H,11,13H2,(H,26,27)(H2,23,24,25)
• InChIKey: AKUWOABIHVEZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5474343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6779544
• LogD (pH = 7.4): 0.5122775
• Log P: 1.7071655
• Molar Refractivity: 103.8248 cm^3
• Polarizability: 40.800957 Å^3
• Polar Surface Area: 90.9 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: 2.53
• LOG S: -2.28
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6