N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 785518
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: S(=O)(=O)(N(CCNc1nc(cc(n1)C)C1CCC1)C)C
• Canonical SMILES: Cc1nc(NCCN(S(=O)(=O)C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C13H22N4O2S/c1-10-9-12(11-5-4-6-11)16-13(15-10)14-7-8-17(2)20(3,18)19/h9,11H,4-8H2,1-3H3,(H,14,15,16)
• InChIKey: MTNLADFQYIFDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3422955
• LogD (pH = 7.4): 0.42777324
• Log P: 0.4289825
• Molar Refractivity: 79.9366 cm^3
• Polarizability: 30.717123 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.08
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5