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

• ChemBase ID: 530566
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1cc3c(OCO3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O3/c1-2-23-16-13(22-18(23)19)8-12(9-21-16)17(24)20-6-5-11-3-4-14-15(7-11)26-10-25-14/h3-4,7-9H,2,5-6,10H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: QBDJPZJEKBNHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369362
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.520124
• LogD (pH = 7.4): 1.5553167
• Log P: 1.5557859
• Molar Refractivity: 95.6928 cm^3
• Polarizability: 36.426758 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -3.79
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5