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

• ChemBase ID: 621571
• Molecular Formular: C15H19N7OS2
• Molecular Mass: 377.48766
• Monoisotopic Mass: 377.10925026
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCSc1sc(nn1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19N7OS2/c1-3-22-12-11(19-14(22)16)7-10(8-18-12)13(23)17-5-4-6-24-15-21-20-9(2)25-15/h7-8H,3-6H2,1-2H3,(H2,16,19)(H,17,23)
• InChIKey: WVZMWGKLNBEJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373521
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.85223395
• LogD (pH = 7.4): 0.8874294
• Log P: 0.8878987
• Molar Refractivity: 101.566 cm^3
• Polarizability: 37.60127 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -2.85
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7