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

• ChemBase ID: 720070
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n12c(cc(n1)CNc1c(C(=O)N)cccn1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1ncccc1C(=O)N)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)10-22-6-7-23-14(11-22)8-13(21-23)9-20-17-15(16(18)24)4-3-5-19-17/h3-5,8,12H,6-7,9-11H2,1-2H3,(H2,18,24)(H,19,20)
• InChIKey: NBALPFLXQQSCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7761545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2065947
• LogD (pH = 7.4): 0.7489387
• Log P: 1.4914305
• Molar Refractivity: 106.676 cm^3
• Polarizability: 35.25769 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.92
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6