N-[2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide

• ChemBase ID: 585071
• Molecular Formular: C18H19FN6O2
• Molecular Mass: 370.3808632
• Monoisotopic Mass: 370.1553521
• SMILES: n1(c(nc2c1ncc(C(=O)NCCNC(=O)c1ccc(cc1)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN6O2/c1-2-25-15-14(24-18(25)20)9-12(10-23-15)17(27)22-8-7-21-16(26)11-3-5-13(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,20,24)(H,21,26)(H,22,27)
• InChIKey: OJXQMJNPSDERGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[2-({2-amino-3-ethylimidazo[4,5-b]pyridin-6-yl}formamido)ethyl]-4-fluorobenzamide
• Synonyms: 2-amino-3-ethyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.90249616
• LogD (pH = 7.4): 0.937688
• Log P: 0.9381572
• Molar Refractivity: 98.8388 cm^3
• Polarizability: 36.503 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.89
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6