4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 863950
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(CC(N(c2ncncc2)CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CCN1c1ccncn1)c1ccccc1C
• InChI: InChI=1S/C16H20N4/c1-13-5-3-4-6-15(13)19-9-10-20(14(2)11-19)16-7-8-17-12-18-16/h3-8,12,14H,9-11H2,1-2H3
• InChIKey: HZILPRUARGMCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.238593
• LogD (pH = 7.4): 3.4176164
• Log P: 3.420473
• Molar Refractivity: 83.473 cm^3
• Polarizability: 30.657051 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -3.55
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2