1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 401763
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n12c(nc(cc1N1CCC(C(=O)NCc3ccc(cc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C22H27N5O/c1-15-4-6-18(7-5-15)14-23-22(28)19-8-10-26(11-9-19)21-13-16(2)24-20-12-17(3)25-27(20)21/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: LZZYUWKMWGQXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(4-methylbenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8404055
• LogD (pH = 7.4): 2.8407817
• Log P: 2.8407865
• Molar Refractivity: 121.3931 cm^3
• Polarizability: 41.77211 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4