5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-2-(naphthalen-1-yl)pyrimidine

• ChemBase ID: 671054
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CCN(CC2)CCOC)cn1
• Canonical SMILES: COCCN1CCN(CC1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-27-14-13-25-9-11-26(12-10-25)17-18-15-23-22(24-16-18)21-8-4-6-19-5-2-3-7-20(19)21/h2-8,15-16H,9-14,17H2,1H3
• InChIKey: QWNPUTFNQWKWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-2-(naphthalen-1-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-2-(naphthalen-1-yl)pyrimidine
• Synonyms: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-2-(1-naphthyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69207233
• LogD (pH = 7.4): 2.4445264
• Log P: 3.039189
• Molar Refractivity: 120.2199 cm^3
• Polarizability: 44.16176 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.53
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6