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

• ChemBase ID: 817173
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCOC1
• InChI: InChI=1S/C21H23N3O3/c1-24(12-16-5-7-26-13-16)11-15-3-2-4-17(9-15)21-22-19(10-20(25)23-21)18-6-8-27-14-18/h2-5,7,9-10,13,18H,6,8,11-12,14H2,1H3,(H,22,23,25)
• InChIKey: DAIWBDUTRPEDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.091655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2774749
• LogD (pH = 7.4): 1.449141
• Log P: 1.7649765
• Molar Refractivity: 105.3531 cm^3
• Polarizability: 39.478905 Å^3
• Polar Surface Area: 67.07 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: 1.53
• LOG S: -3.17
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6