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

• ChemBase ID: 609797
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: n12c(cc(n1)CNC(=O)C1NC(=O)CNC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CNCC(=O)N1)C
• InChI: InChI=1S/C16H26N6O2/c1-11(2)9-21-3-4-22-13(10-21)5-12(20-22)6-18-16(24)14-7-17-8-15(23)19-14/h5,11,14,17H,3-4,6-10H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: RLYVCFOQMHPVEQ-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}-6-oxopiperazine-2-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-oxopiperazine-2-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-oxopiperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.731808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6001883
• LogD (pH = 7.4): -1.9711974
• Log P: -1.1950325
• Molar Refractivity: 101.2659 cm^3
• Polarizability: 35.034286 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: 5
• H Donor: 3
• Log P: -1.37
• LOG S: -1.78
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5