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

• ChemBase ID: 789990
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C1N(Cc2csc(n2)N2CCCC2)Cc2c1cccn2
• InChI: InChI=1S/C15H16N4OS/c20-14-12-4-3-5-16-13(12)9-19(14)8-11-10-21-15(17-11)18-6-1-2-7-18/h3-5,10H,1-2,6-9H2
• InChIKey: BJXRSBFKAZNHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962773
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5481361
• LogD (pH = 7.4): 1.5490819
• Log P: 1.5490941
• Molar Refractivity: 81.547 cm^3
• Polarizability: 30.387497 Å^3
• Polar Surface Area: 49.33 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: 1.32
• LOG S: -2.52
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3