4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 538902
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(nc(nc(c1)C)N)c1c(cccc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)c1c(C)cccc1C
• InChI: InChI=1S/C13H15N3/c1-8-5-4-6-9(2)12(8)11-7-10(3)15-13(14)16-11/h4-7H,1-3H3,(H2,14,15,16)
• InChIKey: BXZCCAPYGPZIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylphenyl)-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.72297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9945633
• LogD (pH = 7.4): 3.0895247
• Log P: 3.0908842
• Molar Refractivity: 66.8068 cm^3
• Polarizability: 25.97265 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.04
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1