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

• ChemBase ID: 725789
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2[nH]c(nc2)N)cc1)NCc1cnccc1
• Canonical SMILES: Nc1ncc([nH]1)c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H19N7/c23-22-27-13-19(28-22)16-5-3-15(4-6-16)18-10-20(29-21-17(18)7-9-25-21)26-12-14-2-1-8-24-11-14/h1-11,13H,12H2,(H3,23,27,28)(H2,25,26,29)
• InChIKey: VIMPNCVTGIRTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.628056
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9717666
• LogD (pH = 7.4): 1.8061953
• Log P: 2.7471397
• Molar Refractivity: 115.1816 cm^3
• Polarizability: 45.576576 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.09
• LOG S: -2.47
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 5