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

• ChemBase ID: 559569
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(cc(n1)CNC(=O)c1c3c(ncc1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)13-25-9-10-26-17(14-25)11-16(24-26)12-23-21(27)19-7-8-22-20-6-4-3-5-18(19)20/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: JGZWAIJLFKAYPS-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}quinoline-4-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-4-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13541785
• LogD (pH = 7.4): 1.6337594
• Log P: 2.373198
• Molar Refractivity: 117.1436 cm^3
• Polarizability: 41.637745 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5