4-methoxy-6-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase ID: 551784
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(ccn1C)c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C15H14N4O/c1-19-7-6-13(18-19)11-4-3-5-12(8-11)14-9-15(20-2)17-10-16-14/h3-10H,1-2H3
• InChIKey: ABPJXPBIKDRUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC Traditional name: 4-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine
• Synonyms: 4-methoxy-6-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.979985
• LogD (pH = 7.4): 2.9805262
• Log P: 2.9805331
• Molar Refractivity: 87.9308 cm^3
• Polarizability: 31.578981 Å^3
• Polar Surface Area: 52.83 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: 2.95
• LOG S: -3.66
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3