2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase ID: 613840
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12n(ncc1CNC(=O)CN1CCC(CC1)c1ccccc1)cccn2
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O/c26-19(22-13-18-14-23-25-10-4-9-21-20(18)25)15-24-11-7-17(8-12-24)16-5-2-1-3-6-16/h1-6,9-10,14,17H,7-8,11-13,15H2,(H,22,26)
• InChIKey: NHZQBVYMNMSQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• Synonyms: 2-(4-phenyl-1-piperidinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.267911
• LogD (pH = 7.4): 1.3844272
• Log P: 1.7602754
• Molar Refractivity: 111.9054 cm^3
• Polarizability: 38.638386 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: 1.41
• LOG S: -2.95
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5