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

• ChemBase ID: 655399
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(nc1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cnc2c(c1)cccc2)N(C)C
• InChI: InChI=1S/C20H22N6O2/c1-24(2)20(28)25-7-8-26-17(13-25)10-16(23-26)12-22-19(27)15-9-14-5-3-4-6-18(14)21-11-15/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,27)
• InChIKey: WQGJIZNXFPENLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-3-carboxamide
• Synonyms: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4681891
• LogD (pH = 7.4): 0.46957797
• Log P: 0.4695958
• Molar Refractivity: 116.1407 cm^3
• Polarizability: 40.680126 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.59
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3