2-amino-1-(3-aminopropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

• ChemBase ID: 120708
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c(c2c(n1CCCN)nc1c(n2)cccc1)C(=O)NCCOC)N
• Canonical SMILES: COCCNC(=O)c1c(N)n(c2c1nc1ccccc1n2)CCCN
• InChI: InChI=1S/C17H22N6O2/c1-25-10-8-20-17(24)13-14-16(23(15(13)19)9-4-7-18)22-12-6-3-2-5-11(12)21-14/h2-3,5-6H,4,7-10,18-19H2,1H3,(H,20,24)
• InChIKey: YHVASHMNQAHXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-aminopropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
• IUPAC Traditional name: 2-amino-1-(3-aminopropyl)-N-(2-methoxyethyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
• Synonyms: 2-amino-1-(3-aminopropyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

Database IDs

• PubChem SID: 162215061
• PubChem CID: 1949249

CALCULATED PROPERTIES

• Acid pKa: 14.550715
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4504528
• LogD (pH = 7.4): -2.0904152
• Log P: 0.5755106
• Molar Refractivity: 94.8017 cm^3
• Polarizability: 37.76139 Å^3
• Polar Surface Area: 121.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true