2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 422741
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cnc(nc2)c2occc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-16-14-25(18-6-3-4-7-19(18)26-2)10-9-24(16)15-17-12-22-21(23-13-17)20-8-5-11-27-20/h3-8,11-13,16H,9-10,14-15H2,1-2H3
• InChIKey: GFUWPSKGJMAHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-(2-furyl)-5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6930095
• LogD (pH = 7.4): 3.2002883
• Log P: 3.4236557
• Molar Refractivity: 116.4976 cm^3
• Polarizability: 40.793728 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.15
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5