4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-propylbenzamide

• ChemBase ID: 791180
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)NCCC)cc1)NC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O/c1-3-9-21-18(23)13-6-4-12(5-7-13)15-11-16(19-2)22-17-14(15)8-10-20-17/h4-8,10-11H,3,9H2,1-2H3,(H,21,23)(H2,19,20,22)
• InChIKey: IJGYNISLTPEULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-propylbenzamide
• IUPAC Traditional name: 4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-propylbenzamide
• Synonyms: 4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.638828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2780387
• LogD (pH = 7.4): 2.8718617
• Log P: 2.8899052
• Molar Refractivity: 93.8314 cm^3
• Polarizability: 36.291832 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 3
• Log P: 2.8
• LOG S: -3.84