1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine

• ChemBase ID: 519995
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(scc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)ccs3)ccs2)N1CCCC1
• InChI: InChI=1S/C18H20N4OS2/c23-17(21-5-1-2-6-21)16-14(22-8-10-25-18(22)19-16)12-20-7-3-15-13(11-20)4-9-24-15/h4,8-10H,1-3,5-7,11-12H2
• InChIKey: CZNOJTYGQMJJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine
• IUPAC Traditional name: 1-(5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine
• Synonyms: 5-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.378264
• LogD (pH = 7.4): 2.369651
• Log P: 2.421532
• Molar Refractivity: 112.8959 cm^3
• Polarizability: 37.81473 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.46
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3