4-(5-acetyl-4-methylpyrimidin-2-yl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 555845
• Molecular Formular: C13H21N5O3S
• Molecular Mass: 327.40254
• Monoisotopic Mass: 327.13651056
• SMILES: S(=O)(=O)(N1CCN(c2nc(c(cn2)C(=O)C)C)CC1)N(C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3S/c1-10-12(11(2)19)9-14-13(15-10)17-5-7-18(8-6-17)22(20,21)16(3)4/h9H,5-8H2,1-4H3
• InChIKey: YBSWBIJCSHWXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752843
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.91533107
• LogD (pH = 7.4): -0.91408247
• Log P: -0.9140665
• Molar Refractivity: 84.5816 cm^3
• Polarizability: 32.42687 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.35
• LOG S: -3.16
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2