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

• ChemBase ID: 549777
• Molecular Formular: C18H15N3OS
• Molecular Mass: 321.3962
• Monoisotopic Mass: 321.09358312
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2csc(n2)Cc2ccccc2)Cc2c1cccn2
• InChI: InChI=1S/C18H15N3OS/c22-18-15-7-4-8-19-16(15)11-21(18)10-14-12-23-17(20-14)9-13-5-2-1-3-6-13/h1-8,12H,9-11H2
• InChIKey: KVYXVMRCAQFJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(2-benzyl-1,3-thiazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(2-benzyl-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): 2.3074267
• LogD (pH = 7.4): 2.308395
• Log P: 2.3084073
• Molar Refractivity: 89.2667 cm^3
• Polarizability: 33.935287 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: 2.0
• LOG S: -3.25
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4