5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid

• ChemBase ID: 520759
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(o2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13N3O4/c18-6-5-15-12-7-9(8-3-4-16-13(8)17-12)10-1-2-11(21-10)14(19)20/h1-4,7,18H,5-6H2,(H,19,20)(H2,15,16,17)
• InChIKey: UROSDYYQPGFLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• Synonyms: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8055832
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2772305
• LogD (pH = 7.4): -2.5130723
• Log P: -0.67232656
• Molar Refractivity: 76.4006 cm^3
• Polarizability: 29.584873 Å^3
• Polar Surface Area: 111.38 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: 1.18
• LOG S: -2.3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5