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

• ChemBase ID: 818968
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C13H13N3OS/c1-2-9-8-18-12(15-9)7-16-6-11-10(13(16)17)4-3-5-14-11/h3-5,8H,2,6-7H2,1H3
• InChIKey: XIMCWJJLWHRQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959782
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1738958
• LogD (pH = 7.4): 1.1745943
• Log P: 1.1746033
• Molar Refractivity: 69.1717 cm^3
• Polarizability: 26.21136 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: 0.96
• LOG S: -1.91
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3