4-[2-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 566967
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c1(nc(nc(c1)C)N)c1c(N(C)C)cccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccccc1N(C)C
• InChI: InChI=1S/C13H16N4/c1-9-8-11(16-13(14)15-9)10-6-4-5-7-12(10)17(2)3/h4-8H,1-3H3,(H2,14,15,16)
• InChIKey: CFYKPBXGRROARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[2-(dimethylamino)phenyl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.69884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.07684
• LogD (pH = 7.4): 2.170753
• Log P: 2.1720853
• Molar Refractivity: 71.153 cm^3
• Polarizability: 27.247246 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.07
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2