5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluorobenzamide

• ChemBase ID: 704099
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(cc(c2c3c(nc(c2)NCCN(C)C)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: CN(CCNc1cc(c2ccc(c(c2)C(=O)N)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H20FN5O/c1-24(2)8-7-21-16-10-13(12-5-6-22-18(12)23-16)11-3-4-15(19)14(9-11)17(20)25/h3-6,9-10H,7-8H2,1-2H3,(H2,20,25)(H2,21,22,23)
• InChIKey: KKDSFJNUKIZEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluorobenzamide
• IUPAC Traditional name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluorobenzamide
• Synonyms: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2688416
• LogD (pH = 7.4): 0.5289028
• Log P: 1.9482452
• Molar Refractivity: 97.8976 cm^3
• Polarizability: 37.42827 Å^3
• Polar Surface Area: 87.04 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: 1.35
• LOG S: -2.84
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6