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

• ChemBase ID: 557678
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(COC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C14H19N5O2/c1-3-19-11-10(18-13(19)15)4-9(5-16-11)12(20)17-6-14(2)7-21-8-14/h4-5H,3,6-8H2,1-2H3,(H2,15,18)(H,17,20)
• InChIKey: JDTFOBOMZIUVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10622177
• LogD (pH = 7.4): 0.14141412
• Log P: 0.14188334
• Molar Refractivity: 78.7399 cm^3
• Polarizability: 29.86258 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -1.81
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4