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

• ChemBase ID: 557507
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)NCC)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)C(=O)NCC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N4O2/c1-2-19-18(24)13-5-3-12(4-6-13)15-11-16(20-9-10-23)22-17-14(15)7-8-21-17/h3-8,11,23H,2,9-10H2,1H3,(H,19,24)(H2,20,21,22)
• InChIKey: AQFKZCDCHLSQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593773
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1039002
• LogD (pH = 7.4): 1.6613833
• Log P: 1.6772808
• Molar Refractivity: 95.5997 cm^3
• Polarizability: 36.88275 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.49
• LOG S: -2.84
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6