2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 451703
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(c1nc(cs1)C)C
• Canonical SMILES: CCc1nccc(n1)c1nccn1C(c1scc(n1)C)C
• InChI: InChI=1S/C15H17N5S/c1-4-13-16-6-5-12(19-13)14-17-7-8-20(14)11(3)15-18-10(2)9-21-15/h5-9,11H,4H2,1-3H3
• InChIKey: VNJQAVZRDFUFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.963114 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9210432
• LogD (pH = 7.4): 2.923405
• Log P: 2.9234352
• Molar Refractivity: 92.7881 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.71