N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase ID: 399345
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(C)nc2n1ncc2)NCc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-13-11-17(23-16(21-13)4-7-20-23)22-8-5-14(6-9-22)18(24)19-12-15-3-2-10-25-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,19,24)
• InChIKey: ZUULRDNNUUDDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2561924
• LogD (pH = 7.4): 1.2562405
• Log P: 1.2562416
• Molar Refractivity: 104.1513 cm^3
• Polarizability: 35.13928 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.52
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 4