5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 582320
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1cnc(nc1)c1ccccn1)c1ccccc1C
• InChI: InChI=1S/C22H25N5/c1-17-7-3-4-9-21(17)27-12-11-26(18(2)15-27)16-19-13-24-22(25-14-19)20-8-5-6-10-23-20/h3-10,13-14,18H,11-12,15-16H2,1-2H3
• InChIKey: JRSSKAXGJWCROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]methyl}-2-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1987212
• LogD (pH = 7.4): 3.8495169
• Log P: 4.2172966
• Molar Refractivity: 120.1558 cm^3
• Polarizability: 42.311405 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -3.61
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4