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

• ChemBase ID: 440246
• Molecular Formular: C20H25FN6O
• Molecular Mass: 384.4505032
• Monoisotopic Mass: 384.20738767
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C20H25FN6O/c1-13(2)11-25-7-8-26-16(12-25)9-15(24-26)10-22-20(28)18-19(21)27-14(3)5-4-6-17(27)23-18/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,22,28)
• InChIKey: VFBNKPYMAMLOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4134865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88907146
• LogD (pH = 7.4): 0.87926733
• Log P: 1.6187247
• Molar Refractivity: 118.0493 cm^3
• Polarizability: 39.43244 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.51
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 5