4-[(2-acetamidoethyl)amino]-N-(quinoxalin-6-yl)pyridine-2-carboxamide

• ChemBase ID: 785941
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: C(=O)(c1cc(NCCNC(=O)C)ccn1)Nc1cc2nccnc2cc1
• Canonical SMILES: CC(=O)NCCNc1ccnc(c1)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H18N6O2/c1-12(25)19-6-7-20-13-4-5-21-17(10-13)18(26)24-14-2-3-15-16(11-14)23-9-8-22-15/h2-5,8-11H,6-7H2,1H3,(H,19,25)(H,20,21)(H,24,26)
• InChIKey: IAXTWRUAJHBXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-acetamidoethyl)amino]-N-(quinoxalin-6-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(2-acetamidoethyl)amino]-N-(quinoxalin-6-yl)pyridine-2-carboxamide
• Synonyms: 4-{[2-(acetylamino)ethyl]amino}-N-6-quinoxalinyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.013655
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.03416285
• LogD (pH = 7.4): 0.053493354
• Log P: 0.053781997
• Molar Refractivity: 98.0424 cm^3
• Polarizability: 37.481056 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.02
• LOG S: -2.63
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 6