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

• ChemBase ID: 636500
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)cccn2
• InChI: InChI=1S/C22H22N6O/c1-15-20(28-11-5-10-23-22(28)25-15)21(29)27-12-8-17(9-13-27)19-18(14-24-26-19)16-6-3-2-4-7-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,26)
• InChIKey: ZACVCLJDUJUKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2211623
• LogD (pH = 7.4): 1.2213027
• Log P: 1.2213045
• Molar Refractivity: 113.6941 cm^3
• Polarizability: 42.84184 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: 2.38
• LOG S: -4.05
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3