2-methyl-6-(1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 853043
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c1(n(ccn1)CCc1nc(sc1)C(C)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1CCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H20N4S/c1-12(2)17-20-14(11-22-17)7-9-21-10-8-18-16(21)15-6-4-5-13(3)19-15/h4-6,8,10-12H,7,9H2,1-3H3
• InChIKey: QTMBBCFHLHWKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 2-{1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl}-6-methylpyridine
• Synonyms: 2-{1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4673653
• LogD (pH = 7.4): 3.4710603
• Log P: 3.4711075
• Molar Refractivity: 98.714 cm^3
• Polarizability: 34.610767 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.9
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5