2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid

• ChemBase ID: 336244
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2c(NCC(=O)O)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-15-16-8-5-9-20(16)10-11-21(15)18(24)13-6-3-4-7-14(13)19-12-17(22)23/h3-9,15,19H,2,10-12H2,1H3,(H,22,23)
• InChIKey: HUMYHQIQRQQZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid
• Synonyms: ({2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.891052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9727969
• LogD (pH = 7.4): -0.63008904
• Log P: 2.5876067
• Molar Refractivity: 92.3276 cm^3
• Polarizability: 34.288662 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -3.77
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5