4-{3-[2-(furan-2-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

• ChemBase ID: 846153
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: n1(c(ncc1)c1occc1)c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)n1ccnc1c1ccco1
• InChI: InChI=1S/C18H14N4O/c1-13-19-8-7-16(21-13)14-4-2-5-15(12-14)22-10-9-20-18(22)17-6-3-11-23-17/h2-12H,1H3
• InChIKey: HIJBNEHQXZUTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(furan-2-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine
• IUPAC Traditional name: 4-{3-[2-(furan-2-yl)imidazol-1-yl]phenyl}-2-methylpyrimidine
• Synonyms: 4-{3-[2-(2-furyl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.388716
• LogD (pH = 7.4): 3.436321
• Log P: 3.4369655
• Molar Refractivity: 107.5518 cm^3
• Polarizability: 35.539173 Å^3
• Polar Surface Area: 56.74 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: 2.85
• LOG S: -3.84
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3