6-[1-(dimethylamino)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 457082
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(C(=O)c2c(C1)nccc2)C(CN(C)C)C
• Canonical SMILES: CN(CC(N1Cc2c(C1=O)cccn2)C)C
• InChI: InChI=1S/C12H17N3O/c1-9(7-14(2)3)15-8-11-10(12(15)16)5-4-6-13-11/h4-6,9H,7-8H2,1-3H3
• InChIKey: ASDOYPIUTWLNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(dimethylamino)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(dimethylamino)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(dimethylamino)-1-methylethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969863
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7079248
• LogD (pH = 7.4): -1.0034758
• Log P: 0.32148457
• Molar Refractivity: 63.2432 cm^3
• Polarizability: 24.105343 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.51
• LOG S: -1.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3