N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 455555
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: S(=O)(=O)(N(CCNc1nc(nc(c1)C)c1cnccc1)C)C
• Canonical SMILES: Cc1cc(NCCN(S(=O)(=O)C)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H19N5O2S/c1-11-9-13(16-7-8-19(2)22(3,20)21)18-14(17-11)12-5-4-6-15-10-12/h4-6,9-10H,7-8H2,1-3H3,(H,16,17,18)
• InChIKey: OYQMCBFJTPTBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• Synonyms: N-methyl-N-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.986979
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.047129396
• LogD (pH = 7.4): 0.4774963
• Log P: 0.49071044
• Molar Refractivity: 96.9666 cm^3
• Polarizability: 33.511086 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.8
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5