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

• ChemBase ID: 414315
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)10-23-5-6-24-17(11-23)8-16(22-24)9-20-18(26)12-25-19(27)7-14(3)15(4)21-25/h7-8,13H,5-6,9-12H2,1-4H3,(H,20,26)
• InChIKey: WBLGVFOSZQOVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6257105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.122698
• LogD (pH = 7.4): -0.35440353
• Log P: 0.3850269
• Molar Refractivity: 115.6839 cm^3
• Polarizability: 39.506634 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.61
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6