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

• ChemBase ID: 607806
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCc1nc3c([nH]1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-26-17-15(25-19(26)20)10-12(11-22-17)18(27)21-9-5-8-16-23-13-6-3-4-7-14(13)24-16/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H2,20,25)(H,21,27)(H,23,24)
• InChIKey: DXWKVVGTVIHXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833117
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2557479
• LogD (pH = 7.4): 1.5244312
• Log P: 1.5289898
• Molar Refractivity: 102.8628 cm^3
• Polarizability: 40.09467 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -4.7
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6