2-[3-(methylcarbamoyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 400275
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(c2nccnc2)CCN(C(c2cc(C(=O)NC)ccc2)C(=O)O)CC1
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-19-17(24)14-4-2-3-13(11-14)16(18(25)26)23-9-7-22(8-10-23)15-12-20-5-6-21-15/h2-6,11-12,16H,7-10H2,1H3,(H,19,24)(H,25,26)
• InChIKey: BISQPPTWDDPEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylcarbamoyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(methylcarbamoyl)phenyl][4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: {3-[(methylamino)carbonyl]phenyl}(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5732703
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7083788
• LogD (pH = 7.4): -2.7722123
• Log P: -1.522516
• Molar Refractivity: 96.954 cm^3
• Polarizability: 36.335308 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -4.3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5