2-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase ID: 827362
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)NC(C)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C17H26N6O3/c1-12(2)18-15(24)17(26)22-8-9-23-13(11-22)10-14(19-23)16(25)21-6-4-20(3)5-7-21/h10,12H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: ZJEJGKQNCLCAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoacetamide
• Synonyms: N-isopropyl-2-[2-[(4-methylpiperazin-1-yl)carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.178428
• LogD (pH = 7.4): -1.0723847
• Log P: -1.0014539
• Molar Refractivity: 107.9149 cm^3
• Polarizability: 36.48564 Å^3
• Polar Surface Area: 90.78 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: -0.18
• LOG S: -3.0
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 3