N-methyl-2-(4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetamide

• ChemBase ID: 716042
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(CC(=O)NC)cc1)NCc1cnccc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-23-21(28)11-15-4-6-17(7-5-15)19-12-20(27-22-18(19)8-10-25-22)26-14-16-3-2-9-24-13-16/h2-10,12-13H,11,14H2,1H3,(H,23,28)(H2,25,26,27)
• InChIKey: MBTQTMFTVOADNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9890785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7743186
• LogD (pH = 7.4): 2.4760683
• Log P: 2.497541
• Molar Refractivity: 111.0659 cm^3
• Polarizability: 43.364914 Å^3
• Polar Surface Area: 82.7 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: 1.57
• LOG S: -1.95
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6