2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase ID: 520622
• Molecular Formular: C19H15N3O
• Molecular Mass: 301.3419
• Monoisotopic Mass: 301.12151212
• SMILES: c1(c2nc(c3c(nc(cc3)C)C)ccn2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H15N3O/c1-12-7-8-15(13(2)21-12)16-9-10-20-19(22-16)18-11-14-5-3-4-6-17(14)23-18/h3-11H,1-2H3
• InChIKey: OHGOJZJDMYMIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• Synonyms: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2725391
• LogD (pH = 7.4): 3.7492852
• Log P: 3.760712
• Molar Refractivity: 98.6423 cm^3
• Polarizability: 36.920914 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -4.63
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2