3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 518460
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H18N6O2/c25-17(16-18(26)23-14-6-2-1-5-13(14)22-16)21-12-4-3-9-24(11-12)15-10-19-7-8-20-15/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,25)(H,23,26)
• InChIKey: QPEIAMKCBIWCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-4H-quinoxaline-2-carboxamide
• Synonyms: 3-oxo-N-(1-pyrazin-2-ylpiperidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.981766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1396135
• LogD (pH = 7.4): 1.1396157
• Log P: 1.1397249
• Molar Refractivity: 99.1969 cm^3
• Polarizability: 35.691128 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.37
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3