4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine

• ChemBase ID: 475532
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1(c2ncnc(c2)COC)cc(C(C)(C)C)cc(c1)C
• Canonical SMILES: COCc1ncnc(c1)c1cc(C)cc(c1)C(C)(C)C
• InChI: InChI=1S/C17H22N2O/c1-12-6-13(8-14(7-12)17(2,3)4)16-9-15(10-20-5)18-11-19-16/h6-9,11H,10H2,1-5H3
• InChIKey: BHYMKCBYLIEGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine
• Synonyms: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0985246
• LogD (pH = 7.4): 4.0985374
• Log P: 4.0985374
• Molar Refractivity: 82.2385 cm^3
• Polarizability: 32.967804 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: 3.46
• LOG S: -4.13
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4