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

• ChemBase ID: 821382
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-21(19-16-28-12-5-9-24-22(28)25-19)27-11-4-8-18(15-27)20-23-10-13-26(20)14-17-6-2-1-3-7-17/h1-3,5-7,9-10,12-13,16,18H,4,8,11,14-15H2
• InChIKey: SJDRYNZEEQKNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2221363
• LogD (pH = 7.4): 1.8429577
• Log P: 1.8694912
• Molar Refractivity: 111.8364 cm^3
• Polarizability: 41.491825 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.87
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4