5-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-imidazol-2-amine

• ChemBase ID: 674263
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2[nH]c(nc2)N)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(cc2)c2cnc([nH]2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N6O/c1-26-9-8-21-17-10-15(14-6-7-22-18(14)25-17)12-2-4-13(5-3-12)16-11-23-19(20)24-16/h2-7,10-11H,8-9H2,1H3,(H3,20,23,24)(H2,21,22,25)
• InChIKey: GAYKOSFBTKFMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-3H-imidazol-2-amine
• Synonyms: 4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62806
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.4729591
• LogD (pH = 7.4): 1.2523297
• Log P: 2.1933634
• Molar Refractivity: 103.7694 cm^3
• Polarizability: 41.220036 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.65
• LOG S: -3.15
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 6