6-[1-(thiophen-2-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 563594
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cc1sccc1)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)Cc1cccs1
• InChI: InChI=1S/C14H14N2OS/c1-10(8-11-4-3-7-18-11)16-9-13-12(14(16)17)5-2-6-15-13/h2-7,10H,8-9H2,1H3
• InChIKey: ARPNIERBOSOFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(thiophen-2-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(thiophen-2-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[1-methyl-2-(2-thienyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2282696
• LogD (pH = 7.4): 2.2288482
• Log P: 2.2288556
• Molar Refractivity: 71.592 cm^3
• Polarizability: 27.146494 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.87
• LOG S: -2.69
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3