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

• ChemBase ID: 581925
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(cc(C(=O)O)cc1)O
• Canonical SMILES: Oc1cc(ccc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H16N4O3/c25-17-9-12(20(26)27)4-5-14(17)16-10-18(24-19-15(16)6-8-22-19)23-11-13-3-1-2-7-21-13/h1-10,25H,11H2,(H,26,27)(H2,22,23,24)
• InChIKey: FQQBPHCKAPXXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8755069
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.138788
• LogD (pH = 7.4): -0.17353432
• Log P: 1.2515256
• Molar Refractivity: 101.7543 cm^3
• Polarizability: 39.524174 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.32
• LOG S: -1.93
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5