4-(2-methoxy-5-methylphenyl)-5-propylpyrimidine

• ChemBase ID: 693880
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1(c2ncncc2CCC)c(ccc(c1)C)OC
• Canonical SMILES: CCCc1cncnc1c1cc(C)ccc1OC
• InChI: InChI=1S/C15H18N2O/c1-4-5-12-9-16-10-17-15(12)13-8-11(2)6-7-14(13)18-3/h6-10H,4-5H2,1-3H3
• InChIKey: OHGAPXIZXCBXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-methylphenyl)-5-propylpyrimidine
• IUPAC Traditional name: 4-(2-methoxy-5-methylphenyl)-5-propylpyrimidine
• Synonyms: 4-(2-methoxy-5-methylphenyl)-5-propylpyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8410726
• LogD (pH = 7.4): 3.8411193
• Log P: 3.84112
• Molar Refractivity: 73.2341 cm^3
• Polarizability: 29.2683 Å^3
• Polar Surface Area: 35.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -3.72
• Polar Surface Area: 35.01 Å^2