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

• ChemBase ID: 610934
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C1N(CCc2csc(n2)c2cccnc2)Cc2c1cccn2
• InChI: InChI=1S/C17H14N4OS/c22-17-14-4-2-7-19-15(14)10-21(17)8-5-13-11-23-16(20-13)12-3-1-6-18-9-12/h1-4,6-7,9,11H,5,8,10H2
• InChIKey: MEDOUYNIQRQRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.95
• LOG S: -2.36
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 97.7482 cm^3
• Polarizability: 33.81025 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.984848
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3824646
• LogD (pH = 7.4): 1.3949515
• Log P: 1.3951133