4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase ID: 560350
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2nsnc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1nsnc1)nccc2
• InChI: InChI=1S/C17H20N6OS/c1-2-4-15-20-13-5-3-8-18-16(13)23(15)12-6-9-22(10-7-12)17(24)14-11-19-25-21-14/h3,5,8,11-12H,2,4,6-7,9-10H2,1H3
• InChIKey: MSSMJJVIVKVICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• Synonyms: 2-propyl-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7763203
• LogD (pH = 7.4): 1.7773032
• Log P: 1.7773159
• Molar Refractivity: 96.1265 cm^3
• Polarizability: 36.433098 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -3.73
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 2