N-[(2-ethoxypyridin-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 611477
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O3S/c1-4-21-14-11(6-5-7-15-14)8-17-13-12(22(3,19)20)9-16-10(2)18-13/h5-7,9H,4,8H2,1-3H3,(H,16,17,18)
• InChIKey: ZNVQJMJFNAADDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -3.03
• Polar Surface Area: 94.07 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.556755
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8655877
• LogD (pH = 7.4): 0.8664771
• Log P: 0.86648846
• Molar Refractivity: 85.8386 cm^3
• Polarizability: 32.37609 Å^3
• Polar Surface Area: 94.07 Å^2
• Rotatable Bonds: 6