N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase ID: 377451
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12c(N3CCC(C(=O)NCc4occc4)CC3)ncnc2oc(n1)C
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1nc(o2)C)NCc1ccco1
• InChI: InChI=1S/C17H19N5O3/c1-11-21-14-15(19-10-20-17(14)25-11)22-6-4-12(5-7-22)16(23)18-9-13-3-2-8-24-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,18,23)
• InChIKey: HBUAQEMFLIBIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.081169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86373925
• LogD (pH = 7.4): 0.86394364
• Log P: 0.8639471
• Molar Refractivity: 90.6271 cm^3
• Polarizability: 34.17483 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.22
• LOG S: -3.6
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4