N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase ID: 838965
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1c(noc1c1ccccc1)Cn1c(c2cnc(nc2)NCC)ncc1
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7O/c1-2-19-18-21-10-14(11-22-18)16-20-8-9-25(16)12-15-23-17(26-24-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,21,22)
• InChIKey: GVTSPFHQJGVBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3219795
• LogD (pH = 7.4): 2.7224975
• Log P: 2.7320342
• Molar Refractivity: 120.4048 cm^3
• Polarizability: 37.186935 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.36
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6