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

• ChemBase ID: 553712
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C14H15N3OS/c1-2-4-13-16-10(9-19-13)7-17-8-12-11(14(17)18)5-3-6-15-12/h3,5-6,9H,2,4,7-8H2,1H3
• InChIKey: QGHQTXTUYHRMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6178604
• LogD (pH = 7.4): 1.6191554
• Log P: 1.6191721
• Molar Refractivity: 73.7727 cm^3
• Polarizability: 28.045357 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -2.47
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4