5-[4-(1-ethoxyethyl)phenyl]pyrimidine

• ChemBase ID: 519727
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(c2ccc(cc2)C(OCC)C)cncnc1
• Canonical SMILES: CCOC(c1ccc(cc1)c1cncnc1)C
• InChI: InChI=1S/C14H16N2O/c1-3-17-11(2)12-4-6-13(7-5-12)14-8-15-10-16-9-14/h4-11H,3H2,1-2H3
• InChIKey: WXZRBQIIZWGJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-ethoxyethyl)phenyl]pyrimidine
• IUPAC Traditional name: 5-[4-(1-ethoxyethyl)phenyl]pyrimidine
• Synonyms: 5-[4-(1-ethoxyethyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3460963
• LogD (pH = 7.4): 2.34612
• Log P: 2.3461206
• Molar Refractivity: 68.593 cm^3
• Polarizability: 27.590864 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -2.78
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4