6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 761043
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N3O3/c1-15-11-20(16(2)29-15)21-12-22(27)25-23(24-21)18-8-6-17(7-9-18)13-26-10-4-5-19(14-26)28-3/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3,(H,24,25,27)
• InChIKey: CCAFCFASGCDXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2,5-dimethylfuran-3-yl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(2,5-dimethyl-3-furyl)-2-{4-[(3-methoxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.198455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46285164
• LogD (pH = 7.4): 1.2425101
• Log P: 2.142323
• Molar Refractivity: 115.3135 cm^3
• Polarizability: 43.07774 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: 3.17
• LOG S: -4.78
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5