4-[3-(2-aminoethyl)phenyl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 761832
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ccc1)CCN)NCc1ncccc1
• Canonical SMILES: NCCc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5/c22-9-7-15-4-3-5-16(12-15)19-13-20(26-21-18(19)8-11-24-21)25-14-17-6-1-2-10-23-17/h1-6,8,10-13H,7,9,14,22H2,(H2,24,25,26)
• InChIKey: IGGDFKJRWZSHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7135914
• LogD (pH = 7.4): 0.6262654
• Log P: 2.9389608
• Molar Refractivity: 105.7456 cm^3
• Polarizability: 41.830017 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -1.51
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6