1-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 708183
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1c(nc(cc1c1cc(C(=O)C)ccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H13N3O/c1-8-6-12(16-13(14)15-8)11-5-3-4-10(7-11)9(2)17/h3-7H,1-2H3,(H2,14,15,16)
• InChIKey: KDOAPIARJPHFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]ethanone
• Synonyms: 1-[3-(2-amino-6-methyl-4-pyrimidinyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.902523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5407422
• LogD (pH = 7.4): 1.6205674
• Log P: 1.6216888
• Molar Refractivity: 67.1272 cm^3
• Polarizability: 26.139215 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -2.39
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2