6-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 664213
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C1(=O)N(Cc2c1cccn2)CCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H24N4O2/c1-13(2)19-8-10-20(11-9-19)16(22)5-7-21-12-15-14(17(21)23)4-3-6-18-15/h3-4,6,13H,5,7-12H2,1-2H3
• InChIKey: PTBTXWFAGHAUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984489
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.23627
• LogD (pH = 7.4): -0.55737084
• Log P: -0.13782687
• Molar Refractivity: 88.4224 cm^3
• Polarizability: 33.806126 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.4
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4