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

• ChemBase ID: 333711
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-21(19-15-28-11-5-9-23-22(28)25-19)27-10-4-8-17(14-27)20-18(13-24-26-20)12-16-6-2-1-3-7-16/h1-3,5-7,9,11,13,15,17H,4,8,10,12,14H2,(H,24,26)
• InChIKey: AZTUZXWOFWUZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.041777
• LogD (pH = 7.4): 2.0419073
• Log P: 2.041909
• Molar Refractivity: 113.3553 cm^3
• Polarizability: 41.48766 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.45
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4