2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 479988
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(CC(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1C)N)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C17H23N5O/c1-5-13-6-7-14(19-9-13)10-22(4)16(23)8-15-11(2)20-17(18)21-12(15)3/h6-7,9H,5,8,10H2,1-4H3,(H2,18,20,21)
• InChIKey: IUXGFFQESPSTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7667328
• LogD (pH = 7.4): 0.98345506
• Log P: 0.9867563
• Molar Refractivity: 91.0506 cm^3
• Polarizability: 34.07807 Å^3
• Polar Surface Area: 85.0 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: 0.75
• LOG S: -0.83
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 5