2-{6-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase ID: 483858
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CCN)C)CC1)c1ccccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-14-19-15(7-8-18)13-17(20-14)21-9-11-22(12-10-21)25(23,24)16-5-3-2-4-6-16/h2-6,13H,7-12,18H2,1H3
• InChIKey: BCYHCHSFWBSYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{6-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• Synonyms: (2-{2-methyl-6-[4-(phenylsulfonyl)piperazin-1-yl]pyrimidin-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7149401
• LogD (pH = 7.4): -0.51117307
• Log P: 1.6282709
• Molar Refractivity: 98.8107 cm^3
• Polarizability: 38.087463 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.23
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4