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

• ChemBase ID: 386586
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(C(=O)O)O)cc1)NCc1ncccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C21H18N4O3/c26-19(21(27)28)14-6-4-13(5-7-14)17-11-18(25-20-16(17)8-10-23-20)24-12-15-3-1-2-9-22-15/h1-11,19,26H,12H2,(H,27,28)(H2,23,24,25)
• InChIKey: ZNKABZKGOSSRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9777946
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6598405
• LogD (pH = 7.4): -0.46501237
• Log P: 0.72028023
• Molar Refractivity: 105.163 cm^3
• Polarizability: 41.397125 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.95
• LOG S: -1.9
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 6