2-amino-3-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 653499
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c[nH]c3c1cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-25-17-16(24-19(25)20)9-13(11-23-17)18(26)21-8-7-12-10-22-15-6-4-3-5-14(12)15/h3-6,9-11,22H,2,7-8H2,1H3,(H2,20,24)(H,21,26)
• InChIKey: NMPOCCATAFWUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[2-(1H-indol-3-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9956524
• LogD (pH = 7.4): 2.0308452
• Log P: 2.0313144
• Molar Refractivity: 101.0124 cm^3
• Polarizability: 39.144573 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.14
• LOG S: -4.87
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5