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

• ChemBase ID: 333365
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)12-24-7-8-26-16(13-24)9-15(23-26)10-22-19(27)17-11-21-18-5-3-4-6-25(18)20(17)28/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: QRYPJQBJMQWDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.08037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.797698
• LogD (pH = 7.4): -0.029404392
• Log P: 0.710024
• Molar Refractivity: 118.9115 cm^3
• Polarizability: 40.132347 Å^3
• Polar Surface Area: 82.83 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: -0.09
• LOG S: -3.21
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 5