3-(6-methyl-2-phenylpyrimidin-4-yl)aniline

• ChemBase ID: 516622
• Molecular Formular: C17H15N3
• Molecular Mass: 261.3211
• Monoisotopic Mass: 261.1265975
• SMILES: c1(nc(cc(n1)C)c1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N3/c1-12-10-16(14-8-5-9-15(18)11-14)20-17(19-12)13-6-3-2-4-7-13/h2-11H,18H2,1H3
• InChIKey: JKTLUSOBCTVONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-phenylpyrimidin-4-yl)aniline
• IUPAC Traditional name: 3-(6-methyl-2-phenylpyrimidin-4-yl)aniline
• Synonyms: 3-(6-methyl-2-phenylpyrimidin-4-yl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8522053
• LogD (pH = 7.4): 3.8620183
• Log P: 3.8621447
• Molar Refractivity: 92.1895 cm^3
• Polarizability: 32.812077 Å^3
• Polar Surface Area: 51.8 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: 2.97
• LOG S: -3.64
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2