6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-amine

• ChemBase ID: 465590
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)N
• Canonical SMILES: Nc1cc(c2ccc3c(c2)c(N)ncn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H12N6/c16-13-6-10(9-3-4-18-15(9)21-13)8-1-2-12-11(5-8)14(17)20-7-19-12/h1-7H,(H3,16,18,21)(H2,17,19,20)
• InChIKey: GEKDVQHFZQNHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054782
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.000737
• LogD (pH = 7.4): 1.81834
• Log P: 1.8519027
• Molar Refractivity: 82.8467 cm^3
• Polarizability: 32.991837 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -3.83
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 1