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

• ChemBase ID: 490957
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCCc1ncccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-2-24-16-15(23-18(24)19)11-13(12-22-16)17(25)21-10-6-4-8-14-7-3-5-9-20-14/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H2,19,23)(H,21,25)
• InChIKey: SQHGEYIBOJBEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1096579
• LogD (pH = 7.4): 1.4709471
• Log P: 1.4779333
• Molar Refractivity: 96.5472 cm^3
• Polarizability: 36.648254 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.15
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7