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

• ChemBase ID: 475290
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1sc(nc1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H18N6OS/c1-2-25-16-15(24-19(25)20)8-13(9-21-16)17(26)22-10-14-11-23-18(27-14)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,24)(H,22,26)
• InChIKey: MFSKMXYXAJTCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4240115
• LogD (pH = 7.4): 2.4594216
• Log P: 2.4598937
• Molar Refractivity: 115.265 cm^3
• Polarizability: 40.148987 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -4.16
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5