N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 586400
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c24-18(16-11-21-23-8-3-6-19-17(16)23)20-10-14-4-1-7-22(12-14)13-15-5-2-9-25-15/h2-3,5-6,8-9,11,14H,1,4,7,10,12-13H2,(H,20,24)
• InChIKey: RSCJOTOHBSSHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6374595
• LogD (pH = 7.4): 0.13607262
• Log P: 1.0409724
• Molar Refractivity: 104.9225 cm^3
• Polarizability: 35.394733 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -2.97
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5