N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 591884
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(N2CCN(C(=O)Nc3c(CCC(=O)NC)cccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H24N6O3/c1-20-16(26)7-6-14-4-2-3-5-15(14)23-19(28)25-12-10-24(11-13-25)17-18(27)22-9-8-21-17/h2-5,8-9H,6-7,10-13H2,1H3,(H,20,26)(H,22,27)(H,23,28)
• InChIKey: XAETXNNICPMUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• Synonyms: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.46148
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1536089
• LogD (pH = 7.4): -0.1537047
• Log P: -0.15336783
• Molar Refractivity: 105.6141 cm^3
• Polarizability: 39.231728 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.89
• LOG S: -1.7
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 5