{6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine

• ChemBase ID: 356768
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CN)C)CC1)CC
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C12H21N5O2S/c1-3-20(18,19)17-6-4-16(5-7-17)12-8-11(9-13)14-10(2)15-12/h8H,3-7,9,13H2,1-2H3
• InChIKey: UIQKQBVPVQHEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine
• IUPAC Traditional name: {6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine
• Synonyms: ({6-[4-(ethylsulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8701172
• LogD (pH = 7.4): -1.1869035
• Log P: -0.09230398
• Molar Refractivity: 78.8347 cm^3
• Polarizability: 30.484125 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -0.81
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3