methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 489087
• Molecular Formular: C17H19N7O3S
• Molecular Mass: 401.44286
• Monoisotopic Mass: 401.1270085
• SMILES: c1(sc(nc1C)NC(=O)CN1CCN(c2c(C#N)nccn2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C17H19N7O3S/c1-11-14(16(26)27-2)28-17(21-11)22-13(25)10-23-5-7-24(8-6-23)15-12(9-18)19-3-4-20-15/h3-4H,5-8,10H2,1-2H3,(H,21,22,25)
• InChIKey: OQNKDDPSUAZSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-({[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461402
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8062531
• LogD (pH = 7.4): 0.851116
• Log P: 0.85208297
• Molar Refractivity: 103.3305 cm^3
• Polarizability: 38.301105 Å^3
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.48
• LOG S: -2.81
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 6