3-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)-N-cyclohexylpropanamide

• ChemBase ID: 546931
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(nc2c1ncc(C(=O)NCCC(=O)NC1CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c1-2-24-16-14(23-18(24)19)10-12(11-21-16)17(26)20-9-8-15(25)22-13-6-4-3-5-7-13/h10-11,13H,2-9H2,1H3,(H2,19,23)(H,20,26)(H,22,25)
• InChIKey: ZCNGATVVHSEAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-({2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl}formamido)-N-cyclohexylpropanamide
• Synonyms: 2-amino-N-[3-(cyclohexylamino)-3-oxopropyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8147563
• LogD (pH = 7.4): 0.8499489
• Log P: 0.8504181
• Molar Refractivity: 99.0754 cm^3
• Polarizability: 37.738953 Å^3
• Polar Surface Area: 114.93 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: 0.31
• LOG S: -2.95
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6