N'-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanediamide

• ChemBase ID: 765443
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCC(=O)N)C1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-26-17-11(9-20-16(24)7-6-15(19)23)8-13-14(21-17)10-22(18(13)25)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: XLOITJLFHPMDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanediamide
• IUPAC Traditional name: N'-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)succinamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35971367
• LogD (pH = 7.4): -0.35971183
• Log P: -0.35971168
• Molar Refractivity: 94.6279 cm^3
• Polarizability: 36.078377 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.97
• LOG S: -2.31
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 7