5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase ID: 822073
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2cncc(c2)C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N5O2/c1-23-5-4-19-14-7-13(12-2-3-20-16(12)21-14)10-6-11(15(17)22)9-18-8-10/h2-3,6-9H,4-5H2,1H3,(H2,17,22)(H2,19,20,21)
• InChIKey: QFTWKKMSBXYHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• Synonyms: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520491
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1350864
• LogD (pH = 7.4): 0.5141581
• Log P: 0.52225083
• Molar Refractivity: 88.5487 cm^3
• Polarizability: 34.21146 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.67
• LOG S: -2.04
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6