4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 589377
• Molecular Formular: C13H24N6O2S
• Molecular Mass: 328.43366
• Monoisotopic Mass: 328.16814504
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CCN)C)CC1)N(C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H24N6O2S/c1-11-15-12(4-5-14)10-13(16-11)18-6-8-19(9-7-18)22(20,21)17(2)3/h10H,4-9,14H2,1-3H3
• InChIKey: GWCQDOFYYSPPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7507653
• LogD (pH = 7.4): -2.5468168
• Log P: -0.4073694
• Molar Refractivity: 87.2298 cm^3
• Polarizability: 33.773 Å^3
• Polar Surface Area: 95.66 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: -2.46
• LOG S: 0.2
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3