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

• ChemBase ID: 589108
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C20H27N7O/c1-13(2)11-25-5-6-26-17(12-25)9-16(24-26)10-21-20(28)18-8-15(4)27-19(22-18)7-14(3)23-27/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,28)
• InChIKey: FPAWVXZAQUURET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89585996
• LogD (pH = 7.4): 0.8726224
• Log P: 1.612052
• Molar Refractivity: 130.3071 cm^3
• Polarizability: 40.612083 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.1
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 5