2-amino-3-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 399025
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(c(nc1)SC)C)c2)N)CC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H19N7OS/c1-4-22-12-11(20-14(22)16)5-9(6-17-12)13(23)18-7-10-8-19-15(24-3)21(10)2/h5-6,8H,4,7H2,1-3H3,(H2,16,20)(H,18,23)
• InChIKey: LMKQBFQRVZDOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85116655
• LogD (pH = 7.4): 0.97973543
• Log P: 0.9815655
• Molar Refractivity: 95.1321 cm^3
• Polarizability: 35.603123 Å^3
• Polar Surface Area: 103.65 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: 0.15
• LOG S: -3.05
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5