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

• ChemBase ID: 849732
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c2[nH]ccc2ccc1NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N5O/c21-15(12-3-6-16-7-4-12)19-10-9-17-13-2-1-11-5-8-18-14(11)20-13/h1-8H,9-10H2,(H,19,21)(H2,17,18,20)
• InChIKey: SMDDAEBJIKNDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27279478
• LogD (pH = 7.4): 0.92551506
• Log P: 0.9473979
• Molar Refractivity: 81.3547 cm^3
• Polarizability: 30.320719 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.72
• LOG S: -1.87
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5