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

• ChemBase ID: 830355
• Molecular Formular: C19H15N7
• Molecular Mass: 341.3693
• Monoisotopic Mass: 341.13889352
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2[nH]cnc2cc1)NCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2ccc3c(n2)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H15N7/c1-2-16-19(24-11-23-16)25-15(1)14-9-17(26-18-13(14)5-8-21-18)22-10-12-3-6-20-7-4-12/h1-9,11H,10H2,(H2,21,22,26)(H,23,24,25)
• InChIKey: GCYXFJLSLGFTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.86339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9985366
• LogD (pH = 7.4): 2.2608821
• Log P: 2.2649572
• Molar Refractivity: 99.3736 cm^3
• Polarizability: 39.401756 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -2.69
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4