3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline

• ChemBase ID: 516475
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(nc2c(cc1C)cccc2)N1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C22H27N5/c1-3-6-21-23-14-18(15-24-21)16-26-9-11-27(12-10-26)22-17(2)13-19-7-4-5-8-20(19)25-22/h4-5,7-8,13-15H,3,6,9-12,16H2,1-2H3
• InChIKey: OYQGQKIVMCBBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline
• IUPAC Traditional name: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline
• Synonyms: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2359388
• LogD (pH = 7.4): 4.5666747
• Log P: 4.659917
• Molar Refractivity: 110.9419 cm^3
• Polarizability: 43.14733 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.69
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5