6-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 726844
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc2c(s1)CCC2
• Canonical SMILES: O=C1N(CCc2sc3c(n2)CCC3)Cc2c1cccn2
• InChI: InChI=1S/C15H15N3OS/c19-15-10-3-2-7-16-12(10)9-18(15)8-6-14-17-11-4-1-5-13(11)20-14/h2-3,7H,1,4-6,8-9H2
• InChIKey: OAZDICJWGRUTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984743
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5923666
• LogD (pH = 7.4): 1.5937334
• Log P: 1.5937511
• Molar Refractivity: 77.0482 cm^3
• Polarizability: 29.08305 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -2.37
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3