4-methyl-5-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase ID: 517758
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c1(c2n(ccn2)CCc2c(ncs2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H15N5S/c1-9-11(19-8-17-9)3-5-18-6-4-14-13(18)12-10(2)15-7-16-12/h4,6-8H,3,5H2,1-2H3,(H,15,16)
• InChIKey: KASGPRDMOJFMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1,3-thiazole
• Synonyms: 5'-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3989501
• LogD (pH = 7.4): 0.9576777
• Log P: 0.97186005
• Molar Refractivity: 85.4969 cm^3
• Polarizability: 28.640188 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -2.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4