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

• ChemBase ID: 732720
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14N4O3/c20-6-5-16-13-7-11(10-3-4-17-14(10)19-13)12-2-1-9(8-18-12)15(21)22/h1-4,7-8,20H,5-6H2,(H,21,22)(H2,16,17,19)
• InChIKey: MIDCUQTWLFGWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4918947
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.70758325
• LogD (pH = 7.4): -2.1348426
• Log P: -0.34973606
• Molar Refractivity: 81.6033 cm^3
• Polarizability: 31.794777 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: 0.6
• LOG S: -1.89
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5