2-[4-(2-methoxypyridin-3-yl)phenyl]-5-methylpyrimidine

• ChemBase ID: 655915
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1(ncc(cn1)C)c1ccc(c2c(nccc2)OC)cc1
• Canonical SMILES: COc1ncccc1c1ccc(cc1)c1ncc(cn1)C
• InChI: InChI=1S/C17H15N3O/c1-12-10-19-16(20-11-12)14-7-5-13(6-8-14)15-4-3-9-18-17(15)21-2/h3-11H,1-2H3
• InChIKey: CRCBZATWZWAREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxypyridin-3-yl)phenyl]-5-methylpyrimidine
• IUPAC Traditional name: 2-[4-(2-methoxypyridin-3-yl)phenyl]-5-methylpyrimidine
• Synonyms: 2-[4-(2-methoxypyridin-3-yl)phenyl]-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7505896
• LogD (pH = 7.4): 3.7513378
• Log P: 3.7513473
• Molar Refractivity: 92.9306 cm^3
• Polarizability: 33.22145 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.2
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3