2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 399262
• Molecular Formular: C15H18N8OS2
• Molecular Mass: 390.48642
• Monoisotopic Mass: 390.10449924
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C15H18N8OS2/c1-2-25-15-21-20-14(26-15)19-12(24)10-22-5-7-23(8-6-22)13-11(9-16)17-3-4-18-13/h3-4H,2,5-8,10H2,1H3,(H,19,20,24)
• InChIKey: ALYHGLIIGKIYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250937
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.2330629
• LogD (pH = 7.4): 1.2655269
• Log P: 1.2665468
• Molar Refractivity: 104.0824 cm^3
• Polarizability: 37.95295 Å^3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.38
• LOG S: -2.63
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 6