1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 824488
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H20N6O/c28-20(18-14-27-11-5-9-22-21(27)24-18)26-10-4-8-16(13-26)19-17(12-23-25-19)15-6-2-1-3-7-15/h1-3,5-7,9,11-12,14,16H,4,8,10,13H2,(H,23,25)
• InChIKey: WEJHFKONNNQYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 2-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5972625
• LogD (pH = 7.4): 1.5973393
• Log P: 1.5973403
• Molar Refractivity: 108.7543 cm^3
• Polarizability: 41.076504 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.32
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3