2-{4-[(ethylcarbamoyl)amino]phenyl}-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 793557
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2ccc(NC(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)C(C(=O)O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C19H24N6O3/c1-2-21-19(28)23-15-5-3-14(4-6-15)17(18(26)27)25-11-9-24(10-12-25)16-13-20-7-8-22-16/h3-8,13,17H,2,9-12H2,1H3,(H,26,27)(H2,21,23,28)
• InChIKey: MADZYONLOANJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(ethylcarbamoyl)amino]phenyl}-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: {4-[(ethylcarbamoyl)amino]phenyl}[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: (4-{[(ethylamino)carbonyl]amino}phenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6881202
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.737147
• LogD (pH = 7.4): -1.8352792
• Log P: -1.7362
• Molar Refractivity: 106.1639 cm^3
• Polarizability: 39.519493 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.3
• LOG S: -5.18
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6