4-{4-[1-(methylamino)propyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 447159
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)C(NC)CC)NCc1cnccc1
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)NC
• InChI: InChI=1S/C23H25N5/c1-3-21(24-2)18-8-6-17(7-9-18)20-13-22(28-23-19(20)10-12-26-23)27-15-16-5-4-11-25-14-16/h4-14,21,24H,3,15H2,1-2H3,(H2,26,27,28)
• InChIKey: AFFJLOCPPKVNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.019095454
• LogD (pH = 7.4): 1.5403494
• Log P: 3.9405055
• Molar Refractivity: 115.2302 cm^3
• Polarizability: 45.60135 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.42
• LOG S: -2.52
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 7