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

• ChemBase ID: 781891
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(o2)C(=O)NC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4O3/c1-16-15(21)12-3-2-11(22-12)10-8-13(17-6-7-20)19-14-9(10)4-5-18-14/h2-5,8,20H,6-7H2,1H3,(H,16,21)(H2,17,18,19)
• InChIKey: IICKQXNUOGURKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225214
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.24299803
• LogD (pH = 7.4): 0.29994106
• Log P: 0.30072057
• Molar Refractivity: 83.1195 cm^3
• Polarizability: 31.919397 Å^3
• Polar Surface Area: 103.18 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: 0.48
• LOG S: -1.8
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 5