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

• ChemBase ID: 614454
• Molecular Formular: C15H18N8O2S
• Molecular Mass: 374.42082
• Monoisotopic Mass: 374.12734286
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C15H18N8O2S/c1-25-10-13-20-21-15(26-13)19-12(24)9-22-4-6-23(7-5-22)14-11(8-16)17-2-3-18-14/h2-3H,4-7,9-10H2,1H3,(H,19,21,24)
• InChIKey: GSQUITFKFRFRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: -1.21
• LOG S: -2.48
• Polar Surface Area: 120.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.18883
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.38203317
• LogD (pH = 7.4): -0.3510966
• Log P: -0.3500071
• Molar Refractivity: 97.9465 cm^3
• Polarizability: 35.612335 Å^3
• Polar Surface Area: 120.16 Å^2
• Rotatable Bonds: 6