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

• ChemBase ID: 704943
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c2c(=O)[nH]ccc2)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2ccc[nH]c2=O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H19N5O/c1-21(2)9-8-17-14-10-13(11-5-7-18-15(11)20-14)12-4-3-6-19-16(12)22/h3-7,10H,8-9H2,1-2H3,(H,19,22)(H2,17,18,20)
• InChIKey: YUVDOXXCVOEHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.257546
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0826073
• LogD (pH = 7.4): -0.39266303
• Log P: 1.0193815
• Molar Refractivity: 89.906 cm^3
• Polarizability: 33.27879 Å^3
• Polar Surface Area: 73.05 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: 0.59
• LOG S: -1.87
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5