1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 724049
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc2n(c1)cccn2
• InChI: InChI=1S/C18H21N5O2/c24-17(20-10-15-12-23-8-3-6-19-18(23)21-15)14-4-1-7-22(11-14)13-16-5-2-9-25-16/h2-3,5-6,8-9,12,14H,1,4,7,10-11,13H2,(H,20,24)
• InChIKey: IZAXGMABLZOCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6401513
• LogD (pH = 7.4): -0.8935231
• Log P: 0.26063487
• Molar Refractivity: 94.7604 cm^3
• Polarizability: 35.614544 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: 0.22
• LOG S: -3.17
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5