3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 550845
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-16-12-23-21-20(13-24-26(21)14-16)22(27)25-11-5-7-18(15-25)9-10-19-8-4-3-6-17(19)2/h3-4,6,8,12-14,18H,5,7,9-11,15H2,1-2H3
• InChIKey: BAEYJSJKHYDLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 6-methyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.216085
• LogD (pH = 7.4): 4.216088
• Log P: 4.2160883
• Molar Refractivity: 118.6384 cm^3
• Polarizability: 40.43652 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.69
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4