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

• ChemBase ID: 364878
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C1N(CCc2csc(n2)c2cnccn2)Cc2c1cccn2
• InChI: InChI=1S/C16H13N5OS/c22-16-12-2-1-4-18-14(12)9-21(16)7-3-11-10-23-15(20-11)13-8-17-5-6-19-13/h1-2,4-6,8,10H,3,7,9H2
• InChIKey: ILJDJZMHUWCNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984848
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56270164
• LogD (pH = 7.4): 0.5632837
• Log P: 0.56329125
• Molar Refractivity: 95.2193 cm^3
• Polarizability: 32.94974 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -3.04
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4