N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 457176
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1(c(nc2c1nccc2)CNC(=O)C1OCCNC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)C2CNCCO2)nc2c1nccc2)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)5-8-22-15(21-13-4-3-6-19-16(13)22)11-20-17(23)14-10-18-7-9-24-14/h3-4,6,12,14,18H,5,7-11H2,1-2H3,(H,20,23)
• InChIKey: PYTJOAGWAMRERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.993417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4301947
• LogD (pH = 7.4): 0.266387
• Log P: 0.7635757
• Molar Refractivity: 90.2814 cm^3
• Polarizability: 35.967884 Å^3
• Polar Surface Area: 81.07 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: 0.52
• LOG S: -2.06
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6