2-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide

• ChemBase ID: 375490
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(OC(C(=O)N)C)ccc1)NCc1ncccc1
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C22H21N5O2/c1-14(21(23)28)29-17-7-4-5-15(11-17)19-12-20(27-22-18(19)8-10-25-22)26-13-16-6-2-3-9-24-16/h2-12,14H,13H2,1H3,(H2,23,28)(H2,25,26,27)
• InChIKey: OYSAVLNTCSPENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide
• IUPAC Traditional name: 2-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide
• Synonyms: 2-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948364
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.023084
• LogD (pH = 7.4): 2.5904098
• Log P: 2.6066647
• Molar Refractivity: 111.3811 cm^3
• Polarizability: 44.017162 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -2.42
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7