N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide

• ChemBase ID: 732993
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nccnc3cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2)N(C)C
• InChI: InChI=1S/C19H21N7O2/c1-24(2)19(28)25-7-8-26-15(12-25)10-14(23-26)11-22-18(27)13-3-4-16-17(9-13)21-6-5-20-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,27)
• InChIKey: KLCZLOGCTPEHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• Synonyms: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3622717
• LogD (pH = 7.4): -0.3622269
• Log P: -0.3622263
• Molar Refractivity: 113.6118 cm^3
• Polarizability: 39.80424 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.92
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3