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

• ChemBase ID: 833156
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(N)ccnc1
• Canonical SMILES: CN(CCNc1cc(c2cnccc2N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H20N6/c1-22(2)8-7-19-15-9-12(11-3-6-20-16(11)21-15)13-10-18-5-4-14(13)17/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18)(H2,19,20,21)
• InChIKey: LJVPPLATBJCLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-4-amine
• IUPAC Traditional name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-4-amine
• Synonyms: N'-[4-(4-aminopyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2102067
• LogD (pH = 7.4): -1.2942483
• Log P: 0.9083046
• Molar Refractivity: 91.1463 cm^3
• Polarizability: 35.235554 Å^3
• Polar Surface Area: 82.86 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: 1.28
• LOG S: -1.45
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5