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

• ChemBase ID: 694179
• Molecular Formular: C17H17F2N5O2
• Molecular Mass: 361.3459864
• Monoisotopic Mass: 361.13503125
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(c(c(c1)F)OC)F)c2)N)CC
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H17F2N5O2/c1-3-24-15-13(23-17(24)20)6-10(8-21-15)16(25)22-7-9-4-11(18)14(26-2)12(19)5-9/h4-6,8H,3,7H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: SNRGVPBPZBBGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.735969
• LogD (pH = 7.4): 1.7711546
• Log P: 1.7716237
• Molar Refractivity: 92.0669 cm^3
• Polarizability: 34.06639 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: 1.25
• LOG S: -3.79
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5