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

• ChemBase ID: 793616
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NCCO
• Canonical SMILES: OCCNc1cc(c2cncc(c2)C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N5O2/c16-14(22)10-5-9(7-17-8-10)12-6-13(18-3-4-21)20-15-11(12)1-2-19-15/h1-2,5-8,21H,3-4H2,(H2,16,22)(H2,18,19,20)
• InChIKey: BFAMOCAJZJCLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51677
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.50809073
• LogD (pH = 7.4): -0.12897
• Log P: -0.12087569
• Molar Refractivity: 83.7975 cm^3
• Polarizability: 32.29633 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.3
• LOG S: -2.94
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 5