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

• ChemBase ID: 631681
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(C(=O)NCC)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-2-23-22(28)18-9-4-3-8-16(18)19-13-20(27-21-17(19)10-12-25-21)26-14-15-7-5-6-11-24-15/h3-13H,2,14H2,1H3,(H,23,28)(H2,25,26,27)
• InChIKey: QFVMGBSACLAMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881802
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5814488
• LogD (pH = 7.4): 2.9480512
• Log P: 2.9556553
• Molar Refractivity: 111.2409 cm^3
• Polarizability: 43.149197 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: 2.12
• LOG S: -2.42
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6