3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyridin-2-one

• ChemBase ID: 819571
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(c2c(=O)[nH]ccc2)c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ccc[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4O2/c1-21-8-7-16-13-9-12(10-4-6-17-14(10)19-13)11-3-2-5-18-15(11)20/h2-6,9H,7-8H2,1H3,(H,18,20)(H2,16,17,19)
• InChIKey: OABRZZJPSUBLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyridin-2-one
• Synonyms: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.256036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80843633
• LogD (pH = 7.4): 0.9515172
• Log P: 0.95376146
• Molar Refractivity: 82.9304 cm^3
• Polarizability: 30.60076 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.34
• LOG S: -2.87
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5