5-[4-(2-methoxypyridin-3-yl)phenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 454615
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: s1c(nnc1N)c1ccc(c2c(nccc2)OC)cc1
• Canonical SMILES: COc1ncccc1c1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C14H12N4OS/c1-19-12-11(3-2-8-16-12)9-4-6-10(7-5-9)13-17-18-14(15)20-13/h2-8H,1H3,(H2,15,18)
• InChIKey: AVIOPEHYNRHBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxypyridin-3-yl)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[4-(2-methoxypyridin-3-yl)phenyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[4-(2-methoxypyridin-3-yl)phenyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4940171
• LogD (pH = 7.4): 2.4947164
• Log P: 2.4947255
• Molar Refractivity: 90.4205 cm^3
• Polarizability: 31.22096 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.6
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 3