2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase ID: 858572
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1c(nccc1CN1CCN(Cc2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H26N4/c1-3-19-20-8-7-18(21-19)15-23-11-9-22(10-12-23)14-17-6-4-5-16(2)13-17/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: UPJXSAORURDATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• Synonyms: 2-ethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: 3.3477738
• Molar Refractivity: 95.698 cm^3
• Polarizability: 36.904022 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89694995
• LogD (pH = 7.4): 2.6681938

供应商提供(Chembridge)

• Log P: 1.18
• LOG S: -1.46
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0