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

• ChemBase ID: 755619
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N)ccn1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2nccc(c2)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H20N6/c1-22(2)8-7-19-15-10-13(12-4-6-20-16(12)21-15)14-9-11(17)3-5-18-14/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18)(H2,19,20,21)
• InChIKey: BYKBNROKCGKRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2083814
• LogD (pH = 7.4): -0.7347596
• Log P: 1.2941549
• Molar Refractivity: 90.7743 cm^3
• Polarizability: 35.240612 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: 0.96
• LOG S: -1.17
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5