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

• ChemBase ID: 850069
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NCC)ccc1)NCCO
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1cccc(c1)C(=O)NCC
• InChI: InChI=1S/C18H20N4O2/c1-2-19-18(24)13-5-3-4-12(10-13)15-11-16(20-8-9-23)22-17-14(15)6-7-21-17/h3-7,10-11,23H,2,8-9H2,1H3,(H,19,24)(H2,20,21,22)
• InChIKey: YBJRLVBKKRLYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690488
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0576849
• LogD (pH = 7.4): 1.6587788
• Log P: 1.6772808
• Molar Refractivity: 95.5997 cm^3
• Polarizability: 36.882523 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: 1.6
• LOG S: -2.93
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6