3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-hydroxybenzoic acid

• ChemBase ID: 849642
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c12nc(cc(c3cc(C(=O)O)cc(c3)O)c1cc[nH]2)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1cc(O)cc(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N4O3/c1-22(2)6-5-19-16-10-15(14-3-4-20-17(14)21-16)11-7-12(18(24)25)9-13(23)8-11/h3-4,7-10,23H,5-6H2,1-2H3,(H,24,25)(H2,19,20,21)
• InChIKey: UPKVWCDJEKCVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-hydroxybenzoic acid
• Synonyms: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6535494
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.53580266
• LogD (pH = 7.4): -0.439456
• Log P: -0.43050364
• Molar Refractivity: 97.8399 cm^3
• Polarizability: 37.878513 Å^3
• Polar Surface Area: 101.48 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: 2.5
• LOG S: -3.24
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 6