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

• ChemBase ID: 330023
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c(=O)cc1c1occc1)c1ccc(CN2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-27-15-17-4-2-10-25(14-17)13-16-6-8-18(9-7-16)22-23-19(12-21(26)24-22)20-5-3-11-28-20/h3,5-9,11-12,17H,2,4,10,13-15H2,1H3,(H,23,24,26)
• InChIKey: QGXIFSUPNBXDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.750563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1704931
• LogD (pH = 7.4): 0.32377437
• Log P: 1.4490588
• Molar Refractivity: 109.8316 cm^3
• Polarizability: 41.391632 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: 2.43
• LOG S: -4.04
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6