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

• ChemBase ID: 597119
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1sc(nc1C)CCC)c2)N)CC
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H22N6OS/c1-4-6-14-21-10(3)13(25-14)9-20-16(24)11-7-12-15(19-8-11)23(5-2)17(18)22-12/h7-8H,4-6,9H2,1-3H3,(H2,18,22)(H,20,24)
• InChIKey: QEADMXAAUMJVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7978116
• LogD (pH = 7.4): 1.8341786
• Log P: 1.8346628
• Molar Refractivity: 98.4235 cm^3
• Polarizability: 37.1 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -4.28
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6