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

• ChemBase ID: 643606
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(c2c(C(=O)N)cccn2)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ncccc2C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N5O2/c16-14(22)10-2-1-4-18-13(10)11-8-12(17-6-7-21)20-15-9(11)3-5-19-15/h1-5,8,21H,6-7H2,(H2,16,22)(H2,17,19,20)
• InChIKey: XNKWDJCKSMSTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036652
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.19068444
• LogD (pH = 7.4): 0.26395097
• Log P: 0.26497462
• Molar Refractivity: 83.4255 cm^3
• Polarizability: 32.304264 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: -0.05
• LOG S: -2.64
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 5