2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 360377
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN(Cc2cocc2)C)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O2/c1-26(14-17-8-11-28-15-17)13-16-2-4-19(5-3-16)22-24-20(12-21(27)25-22)18-6-9-23-10-7-18/h2-5,8,11-12,15,18,23H,6-7,9-10,13-14H2,1H3,(H,24,25,27)
• InChIKey: OBQIAMJAHRUHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-6-piperidin-4-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.05149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4277387
• LogD (pH = 7.4): -0.8400966
• Log P: 1.2269142
• Molar Refractivity: 111.7338 cm^3
• Polarizability: 42.153805 Å^3
• Polar Surface Area: 69.87 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: 1.79
• LOG S: -3.49
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6