({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}sulfamoyl)dimethylamine

• ChemBase ID: 572819
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N1CCCCCCC1)C)C)N(C)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-13-15(14(2)19-24(22,23)20(3)4)12-17-16(18-13)21-10-8-6-5-7-9-11-21/h12,14,19H,5-11H2,1-4H3
• InChIKey: AYVIWNAPXAXQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}sulfamoyl)dimethylamine
• IUPAC Traditional name: ({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}sulfamoyl)dimethylamine
• Synonyms: N'-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.207158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5463905
• LogD (pH = 7.4): 1.5547965
• Log P: 1.5549656
• Molar Refractivity: 97.5375 cm^3
• Polarizability: 37.82272 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -4.74
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3