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

• ChemBase ID: 575278
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H27N7O2/c1-14(2)11-25-4-5-26-17(13-25)7-16(24-26)9-22-20(29)18-10-23-27-12-15(3-6-28)8-21-19(18)27/h7-8,10,12,14,28H,3-6,9,11,13H2,1-2H3,(H,22,29)
• InChIKey: LULSSTVJZRRYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6205015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0911434
• LogD (pH = 7.4): -0.32284763
• Log P: 0.4165816
• Molar Refractivity: 132.5088 cm^3
• Polarizability: 41.33353 Å^3
• Polar Surface Area: 100.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.63
• Polar Surface Area: 100.58 Å^2
• Rotatable Bonds: 7