2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 564129
• Molecular Formular: C13H17N7O2S2
• Molecular Mass: 367.44978
• Monoisotopic Mass: 367.08851482
• SMILES: n1c(N2CCN(C(=O)CSc3sc(nn3)N)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C13H17N7O2S2/c1-22-9-2-3-15-12(16-9)20-6-4-19(5-7-20)10(21)8-23-13-18-17-11(14)24-13/h2-3H,4-8H2,1H3,(H2,14,17)
• InChIKey: FEOJJSQIVDVHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 5-({2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.6060658
• LogD (pH = 7.4): 0.65281147
• Log P: 0.65344375
• Molar Refractivity: 95.5785 cm^3
• Polarizability: 34.61815 Å^3
• Polar Surface Area: 110.36 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: 1.98
• LOG S: -3.57
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 5