4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

• ChemBase ID: 658866
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2n(c3cc(c4nc(ncc4)C)ccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H17N5O/c1-3-15-12-18(25-23-15)19-21-9-10-24(19)16-6-4-5-14(11-16)17-7-8-20-13(2)22-17/h4-12H,3H2,1-2H3
• InChIKey: XCIGSKMWZKTROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine
• IUPAC Traditional name: 4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]phenyl}-2-methylpyrimidine
• Synonyms: 4-{3-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.72
• LOG S: -3.94
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 3.5461757
• LogD (pH = 7.4): 3.569595
• Log P: 3.569902
• Molar Refractivity: 115.6988 cm^3
• Polarizability: 38.240826 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0