4-(2-amino-5-ethylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 403287
• Molecular Formular: C12H22N6O2S
• Molecular Mass: 314.40708
• Monoisotopic Mass: 314.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(ncc2CC)N)CC1)N(C)C
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C12H22N6O2S/c1-4-10-9-14-12(13)15-11(10)17-5-7-18(8-6-17)21(19,20)16(2)3/h9H,4-8H2,1-3H3,(H2,13,14,15)
• InChIKey: CPRMBABQTYONNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-5-ethylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-5-ethylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-(2-amino-5-ethylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.55924
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0902752
• LogD (pH = 7.4): -0.026664447
• Log P: 0.12043743
• Molar Refractivity: 84.2434 cm^3
• Polarizability: 31.645378 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -2.98
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2