N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 346483
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n12c(cc(n1)CNC(=O)c1cc3NC(=O)CNc3cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)NC(=O)CN2)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)11-25-5-6-26-16(12-25)8-15(24-26)9-22-20(28)14-3-4-17-18(7-14)23-19(27)10-21-17/h3-4,7-8,13,21H,5-6,9-12H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: KCQZTLHPDJEYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8803697
• LogD (pH = 7.4): -0.11206778
• Log P: 0.6273609
• Molar Refractivity: 121.72 cm^3
• Polarizability: 40.31512 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -2.64
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5