1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 689092
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N4O3/c1-13-10-17(23)21-16(20-13)6-7-19-18(24)14-4-2-8-22(11-14)12-15-5-3-9-25-15/h3,5,9-10,14H,2,4,6-8,11-12H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: IQWAOUQUHOMBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.332745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6900768
• LogD (pH = 7.4): -0.9603972
• Log P: -0.05319902
• Molar Refractivity: 95.2475 cm^3
• Polarizability: 35.97104 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.15
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6