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

• ChemBase ID: 816759
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-21(19-15-28-10-4-9-23-22(28)25-19)27-11-7-17(8-12-27)20-18(14-24-26-20)13-16-5-2-1-3-6-16/h1-6,9-10,14-15,17H,7-8,11-13H2,(H,24,26)
• InChIKey: BTASMHCVGHTOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.000219
• LogD (pH = 7.4): 2.0003505
• Log P: 2.0003524
• Molar Refractivity: 113.4541 cm^3
• Polarizability: 41.48778 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: 1.67
• LOG S: -3.44
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4