3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide

• ChemBase ID: 501774
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(N2CCN(CCC(=O)Nc3c(OCC)cccc3)CC2)c(C#N)nccn1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C20H24N6O2/c1-2-28-18-6-4-3-5-16(18)24-19(27)7-10-25-11-13-26(14-12-25)20-17(15-21)22-8-9-23-20/h3-6,8-9H,2,7,10-14H2,1H3,(H,24,27)
• InChIKey: ZUALTEYDHPPUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
• Synonyms: 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.446004
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.11465246
• LogD (pH = 7.4): 1.515648
• Log P: 1.677903
• Molar Refractivity: 108.1591 cm^3
• Polarizability: 40.367218 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.97