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

• ChemBase ID: 503634
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCN(C(=O)c3occc3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-15-12-19(26)23-20(22-15)17-5-2-4-16(13-17)14-24-7-9-25(10-8-24)21(27)18-6-3-11-28-18/h2-6,11-13H,7-10,14H2,1H3,(H,22,23,26)
• InChIKey: LDJNOPRHGUEDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(3-{[4-(2-furoyl)-1-piperazinyl]methyl}phenyl)-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.073335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64592385
• LogD (pH = 7.4): 1.4384049
• Log P: 1.476995
• Molar Refractivity: 107.7647 cm^3
• Polarizability: 39.80061 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.15
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4