1-(furan-2-ylmethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)piperidine-4-carboxamide

• ChemBase ID: 654469
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12nc(cn1cccn2)C(NC(=O)C1CCN(Cc2occc2)CC1)CC
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H25N5O2/c1-2-17(18-14-25-9-4-8-21-20(25)23-18)22-19(26)15-6-10-24(11-7-15)13-16-5-3-12-27-16/h3-5,8-9,12,14-15,17H,2,6-7,10-11,13H2,1H3,(H,22,26)
• InChIKey: MBIHUWKUKYBIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1730585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5363754
• LogD (pH = 7.4): 0.23547722
• Log P: 1.196014
• Molar Refractivity: 103.9323 cm^3
• Polarizability: 39.28958 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.73
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 6