5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase ID: 621303
• Molecular Formular: C19H26ClN5
• Molecular Mass: 359.89624
• Monoisotopic Mass: 359.18767354
• SMILES: c1(ncc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN5/c1-2-7-21-19-22-12-17(13-23-19)15-25-10-8-24(9-11-25)14-16-3-5-18(20)6-4-16/h3-6,12-13H,2,7-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: APWGICCIDFTSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4304007
• LogD (pH = 7.4): 2.9578545
• Log P: 3.197664
• Molar Refractivity: 106.1449 cm^3
• Polarizability: 40.025463 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -2.62
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7