5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine

• ChemBase ID: 613596
• Molecular Formular: C16H14N6OS
• Molecular Mass: 338.38696
• Monoisotopic Mass: 338.0949801
• SMILES: n1c(noc1c1cnc(NCc2nc3n(c2)ccs3)cc1)C1CC1
• Canonical SMILES: c1cn2c(s1)nc(c2)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C16H14N6OS/c1-2-10(1)14-20-15(23-21-14)11-3-4-13(17-7-11)18-8-12-9-22-5-6-24-16(22)19-12/h3-7,9-10H,1-2,8H2,(H,17,18)
• InChIKey: IWJJLIHHJNWWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine
• IUPAC Traditional name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine
• Synonyms: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.252777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.694144
• LogD (pH = 7.4): 2.8119333
• Log P: 2.8136394
• Molar Refractivity: 113.6945 cm^3
• Polarizability: 33.793213 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -5.39
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5