3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 691045
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NC(Cc1nccnc1)C)c2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)NC(=O)CN2)Cc1cnccn1
• InChI: InChI=1S/C16H17N5O2/c1-10(6-12-8-17-4-5-18-12)20-16(23)11-2-3-13-14(7-11)21-15(22)9-19-13/h2-5,7-8,10,19H,6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: XBJQWBWSWYRJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: 3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-(1-methyl-2-pyrazin-2-ylethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.51643705
• LogD (pH = 7.4): -0.51643384
• Log P: -0.5164324
• Molar Refractivity: 87.4256 cm^3
• Polarizability: 31.80548 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.4
• LOG S: -2.44
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4