6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 591031
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc(cc(=O)[nH]1)c1cocc1)c1c(CN2CC(OC)CCC2)cccc1
• Canonical SMILES: COC1CCCN(C1)Cc1ccccc1c1[nH]c(=O)cc(n1)c1cocc1
• InChI: InChI=1S/C21H23N3O3/c1-26-17-6-4-9-24(13-17)12-15-5-2-3-7-18(15)21-22-19(11-20(25)23-21)16-8-10-27-14-16/h2-3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1H3,(H,22,23,25)
• InChIKey: DCXSEDVEENIUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(3-furyl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.185966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84415275
• LogD (pH = 7.4): 0.86725205
• Log P: 1.7439433
• Molar Refractivity: 105.0141 cm^3
• Polarizability: 39.54819 Å^3
• Polar Surface Area: 67.07 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: 2.17
• LOG S: -3.72
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5