5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 478006
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C11H14N4O3S/c1-7-4-9(15-18-7)5-13-11-10(19(3,16)17)6-12-8(2)14-11/h4,6H,5H2,1-3H3,(H,12,13,14)
• InChIKey: JNNOCHGOIHSOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(5-methylisoxazol-3-yl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.964606
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09874666
• LogD (pH = 7.4): 0.09901955
• Log P: 0.09902315
• Molar Refractivity: 72.5397 cm^3
• Polarizability: 26.731146 Å^3
• Polar Surface Area: 97.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.83
• Polar Surface Area: 97.98 Å^2