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

• ChemBase ID: 402267
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)NC1CCN(c3nccnc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H22N8O/c1-2-26-16-14(24-18(26)19)9-12(10-22-16)17(27)23-13-3-7-25(8-4-13)15-11-20-5-6-21-15/h5-6,9-11,13H,2-4,7-8H2,1H3,(H2,19,24)(H,23,27)
• InChIKey: IVVYXEIQPRANDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469356
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.039312568
• LogD (pH = 7.4): -0.0040134923
• Log P: -0.0035429297
• Molar Refractivity: 102.5076 cm^3
• Polarizability: 38.106766 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -3.18
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4