4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 456771
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S(=O)(=O)(CCNc1nc(cc(n1)C)C)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C12H21N3O2S/c1-9(2)8-18(16,17)6-5-13-12-14-10(3)7-11(4)15-12/h7,9H,5-6,8H2,1-4H3,(H,13,14,15)
• InChIKey: YJARTFUUBNBHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidin-2-amine
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-4,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.548481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37901786
• LogD (pH = 7.4): 0.5377617
• Log P: 0.54022485
• Molar Refractivity: 73.7737 cm^3
• Polarizability: 28.45092 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.75
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6