N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 372794
• Molecular Formular: C12H12N6O2S
• Molecular Mass: 304.32768
• Monoisotopic Mass: 304.07424465
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cnc(NS(=O)(=O)C)cc1
• Canonical SMILES: Cc1ncnc2c1ncn2c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C12H12N6O2S/c1-8-11-12(15-6-14-8)18(7-16-11)9-3-4-10(13-5-9)17-21(2,19)20/h3-7H,1-2H3,(H,13,17)
• InChIKey: LJQKDVNFIPHFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(6-methylpurin-9-yl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -2.71
• Polar Surface Area: 102.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.435257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55551255
• LogD (pH = 7.4): -0.5676561
• Log P: -0.53361535
• Molar Refractivity: 86.0103 cm^3
• Polarizability: 30.521418 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 2