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

• ChemBase ID: 739815
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)[nH]c(=O)c(=O)[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H15N5O3/c23-6-5-18-14-8-11(10-3-4-19-15(10)22-14)9-1-2-12-13(7-9)21-17(25)16(24)20-12/h1-4,7-8,23H,5-6H2,(H,20,24)(H,21,25)(H2,18,19,22)
• InChIKey: OETBRCZRIAGVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170189
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.2553221
• LogD (pH = 7.4): 0.88346654
• Log P: 0.90451705
• Molar Refractivity: 95.7532 cm^3
• Polarizability: 35.70388 Å^3
• Polar Surface Area: 119.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 5
• Log P: 0.41
• LOG S: -2.01
• Polar Surface Area: 126.66 Å^2
• Rotatable Bonds: 4