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

• ChemBase ID: 478972
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(O)CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H23N5O2/c1-2-21-13-12(20-15(21)17)8-11(9-18-13)14(22)19-10-16(23)6-4-3-5-7-16/h8-9,23H,2-7,10H2,1H3,(H2,17,20)(H,19,22)
• InChIKey: GDOLXIRCRMMUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91669613
• LogD (pH = 7.4): 0.95188606
• Log P: 0.95235527
• Molar Refractivity: 87.7544 cm^3
• Polarizability: 33.462273 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -2.67
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 4