1-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 481234
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c12C(N(Cc3cc(sc3)C(=O)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H18N4OS/c1-12(23)16-7-13(10-24-16)9-22-6-4-15-17(21-11-20-15)18(22)14-3-2-5-19-8-14/h2-3,5,7-8,10-11,18H,4,6,9H2,1H3,(H,20,21)
• InChIKey: ZXOWEDUPSLBWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-{4-[(4-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75209695
• LogD (pH = 7.4): 1.478801
• Log P: 1.5225916
• Molar Refractivity: 94.4371 cm^3
• Polarizability: 35.91229 Å^3
• Polar Surface Area: 61.88 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: -0.02
• LOG S: -0.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4