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

• ChemBase ID: 333414
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NCC)ccc1)NCc1cnccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-2-24-22(28)17-7-3-6-16(11-17)19-12-20(27-21-18(19)8-10-25-21)26-14-15-5-4-9-23-13-15/h3-13H,2,14H2,1H3,(H,24,28)(H2,25,26,27)
• InChIKey: NYSBRERUDSSESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1994627
• LogD (pH = 7.4): 2.8556776
• Log P: 2.8741834
• Molar Refractivity: 111.7631 cm^3
• Polarizability: 43.143444 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: 2.42
• LOG S: -2.67
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6