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

• ChemBase ID: 713231
• Molecular Formular: C17H17F2N5O2
• Molecular Mass: 361.3459864
• Monoisotopic Mass: 361.13503125
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(c(ccc1F)OC)F)c2)N)CC
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cnc2c(c1)nc(n2CC)N)F
• InChI: InChI=1S/C17H17F2N5O2/c1-3-24-15-12(23-17(24)20)6-9(7-21-15)16(25)22-8-10-11(18)4-5-13(26-2)14(10)19/h4-7H,3,8H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: JLEAJJZEWXEGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.624157
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7359691
• LogD (pH = 7.4): 1.7711545
• Log P: 1.7716237
• Molar Refractivity: 92.0669 cm^3
• Polarizability: 34.065685 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.79
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5