2-(dimethyl-1,3-thiazol-5-yl)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 475109
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cc1sc(nc1C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N4O3S/c1-5-22-9-14-13(18(22)24)6-12(17(21-14)25-4)8-19-16(23)7-15-10(2)20-11(3)26-15/h6H,5,7-9H2,1-4H3,(H,19,23)
• InChIKey: LASXOGSHPQGGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5025988
• LogD (pH = 7.4): 0.5044573
• Log P: 0.5044812
• Molar Refractivity: 98.9944 cm^3
• Polarizability: 37.27408 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.44
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6