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

• ChemBase ID: 399359
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n12c(cc(n1)CNC(=O)c1ncc(nc1)O)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)9-21-3-4-22-13(10-21)5-12(20-22)6-19-16(24)14-7-18-15(23)8-17-14/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: XDKQRSVTMUQJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.716928
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0500119
• LogD (pH = 7.4): -0.28370565
• Log P: 0.33483067
• Molar Refractivity: 100.8309 cm^3
• Polarizability: 33.875366 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -2.99
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5