3-{4-[3-(methylamino)pyrazin-2-yl]phenyl}propanoic acid

• ChemBase ID: 412362
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(c(nccn1)NC)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: CNc1nccnc1c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C14H15N3O2/c1-15-14-13(16-8-9-17-14)11-5-2-10(3-6-11)4-7-12(18)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17)(H,18,19)
• InChIKey: MJOREKJXGOATTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(methylamino)pyrazin-2-yl]phenyl}propanoic acid
• IUPAC Traditional name: 3-{4-[3-(methylamino)pyrazin-2-yl]phenyl}propanoic acid
• Synonyms: 3-{4-[3-(methylamino)pyrazin-2-yl]phenyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0289383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23478274
• LogD (pH = 7.4): -1.4241009
• Log P: 1.7205293
• Molar Refractivity: 72.9243 cm^3
• Polarizability: 28.497135 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -1.81
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5