4-[4-(1-methoxyethyl)phenyl]-2,5,6-trimethylpyrimidine

• ChemBase ID: 685160
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(c(c(nc(n1)C)C)C)c1ccc(cc1)C(OC)C
• Canonical SMILES: COC(c1ccc(cc1)c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C16H20N2O/c1-10-11(2)17-13(4)18-16(10)15-8-6-14(7-9-15)12(3)19-5/h6-9,12H,1-5H3
• InChIKey: XARQKXQNPJXNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-methoxyethyl)phenyl]-2,5,6-trimethylpyrimidine
• IUPAC Traditional name: 4-[4-(1-methoxyethyl)phenyl]-2,5,6-trimethylpyrimidine
• Synonyms: 4-[4-(1-methoxyethyl)phenyl]-2,5,6-trimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5163534
• LogD (pH = 7.4): 3.5217972
• Log P: 3.521867
• Molar Refractivity: 77.7295 cm^3
• Polarizability: 31.03932 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.51
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3