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

• ChemBase ID: 346352
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCc1nc3c(o1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N6O2/c1-2-25-17-14(24-19(25)20)10-12(11-22-17)18(26)21-9-5-8-16-23-13-6-3-4-7-15(13)27-16/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H2,20,24)(H,21,26)
• InChIKey: GKDVTIBTXBOUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.553688
• LogD (pH = 7.4): 1.588882
• Log P: 1.5893512
• Molar Refractivity: 100.6174 cm^3
• Polarizability: 39.27661 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -5.12
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 6