5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 572500
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12n(ncc1C(=O)NCCN1CCC(CC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-14-17(2)27-21(25-16)20(15-24-27)22(28)23-10-13-26-11-8-19(9-12-26)18-6-4-3-5-7-18/h3-7,14-15,19H,8-13H2,1-2H3,(H,23,28)
• InChIKey: GAFJEMBVKJSRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.807192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22547713
• LogD (pH = 7.4): 1.5472051
• Log P: 2.3480542
• Molar Refractivity: 122.2946 cm^3
• Polarizability: 41.961205 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.49
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5