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

• ChemBase ID: 862021
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(cnn1)CCC)c2)N)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H20N8O/c1-3-5-22-9-19-21-12(22)8-18-14(24)10-6-11-13(17-7-10)23(4-2)15(16)20-11/h6-7,9H,3-5,8H2,1-2H3,(H2,16,20)(H,18,24)
• InChIKey: LBLFCMNNUAKYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29462788
• LogD (pH = 7.4): -0.25932825
• Log P: -0.25885764
• Molar Refractivity: 91.8382 cm^3
• Polarizability: 33.516434 Å^3
• Polar Surface Area: 116.54 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: -0.42
• LOG S: -2.09
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6