2-({6-[(cyclopent-3-en-1-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 656379
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: n1c(NC2CC=CC2)cncc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cncc(n1)NC1CC=CC1
• InChI: InChI=1S/C11H13N3O2S/c15-11(16)7-17-10-6-12-5-9(14-10)13-8-3-1-2-4-8/h1-2,5-6,8H,3-4,7H2,(H,13,14)(H,15,16)
• InChIKey: FWZVIZKROWHXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(cyclopent-3-en-1-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: {[6-(cyclopent-3-en-1-ylamino)pyrazin-2-yl]sulfanyl}acetic acid
• Synonyms: {[6-(3-cyclopenten-1-ylamino)-2-pyrazinyl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.44754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0564525
• LogD (pH = 7.4): -2.4036243
• Log P: 0.9872409
• Molar Refractivity: 69.0859 cm^3
• Polarizability: 25.211746 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: 1.87
• LOG S: -2.24
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5