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

• ChemBase ID: 327282
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C16H20N6O2/c1-10(2)8-21-9-17-5-12(21)6-19-16(24)13-7-18-14-4-15(23)20-22(14)11(13)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: GYXUBUZXXSFMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8664508
• LogD (pH = 7.4): -0.4672044
• Log P: -0.48545903
• Molar Refractivity: 100.6749 cm^3
• Polarizability: 33.38578 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.81
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5