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

• ChemBase ID: 412656
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(s2)C(=O)NC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4O2S/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: PPWNHOLUFMJQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191278
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0734961
• LogD (pH = 7.4): 1.2276658
• Log P: 1.2300602
• Molar Refractivity: 87.5251 cm^3
• Polarizability: 33.713013 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.06
• LOG S: -2.41
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5