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

• ChemBase ID: 851524
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)N)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccnc(n2)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H19N7/c1-22(2)8-7-17-13-9-11(10-3-5-18-14(10)21-13)12-4-6-19-15(16)20-12/h3-6,9H,7-8H2,1-2H3,(H2,16,19,20)(H2,17,18,21)
• InChIKey: KTSUCAPVWXTHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828978
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8397825
• LogD (pH = 7.4): -0.14194782
• Log P: 1.267103
• Molar Refractivity: 89.5415 cm^3
• Polarizability: 34.3266 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -1.01
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5