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

• ChemBase ID: 515292
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC)OC)C1CCCC1
• Canonical SMILES: CNCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-18-9-15(22)19-8-11-7-13-14(20-16(11)24-2)10-21(17(13)23)12-5-3-4-6-12/h7,12,18H,3-6,8-10H2,1-2H3,(H,19,22)
• InChIKey: ZWHCPQPXMDUPLQ-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)-2-(methylamino)acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylamino)acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylamino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9329605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8401358
• LogD (pH = 7.4): -1.2834423
• Log P: 0.13081872
• Molar Refractivity: 90.0467 cm^3
• Polarizability: 34.5056 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.58
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6