2-{[4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 543933
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c12C(N(Cc3nc(cs3)C(C)C)CCc1[nH]cn2)c1cocc1
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1c1cocc1)nc[nH]2)C
• InChI: InChI=1S/C17H20N4OS/c1-11(2)14-9-23-15(20-14)7-21-5-3-13-16(19-10-18-13)17(21)12-4-6-22-8-12/h4,6,8-11,17H,3,5,7H2,1-2H3,(H,18,19)
• InChIKey: VRUPLEDZTJOMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-{[4-(furan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-isopropyl-1,3-thiazole
• Synonyms: 4-(3-furyl)-5-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7500228
• LogD (pH = 7.4): 2.4729438
• Log P: 2.516832
• Molar Refractivity: 90.143 cm^3
• Polarizability: 34.49971 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -3.99
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4