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

• ChemBase ID: 749142
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCCC)CC1)c1ccccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25N5O2S/c1-2-8-19-18-20-13-16(14-21-18)15-22-9-11-23(12-10-22)26(24,25)17-6-4-3-5-7-17/h3-7,13-14H,2,8-12,15H2,1H3,(H,19,20,21)
• InChIKey: MHXJNEWMIXJIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5393988
• LogD (pH = 7.4): 1.7030636
• Log P: 1.7056055
• Molar Refractivity: 104.7487 cm^3
• Polarizability: 40.07904 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -2.75
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6