N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase ID: 705593
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C15H17N3O2S/c19-14-8-16-13(7-17-14)15(20)18(12-3-1-2-4-12)9-11-5-6-21-10-11/h5-8,10,12H,1-4,9H2,(H,17,19)
• InChIKey: LLFPRLBAGYCUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• Synonyms: N-cyclopentyl-5-hydroxy-N-(3-thienylmethyl)-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.689378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3722253
• LogD (pH = 7.4): 2.3700607
• Log P: 2.372253
• Molar Refractivity: 80.67 cm^3
• Polarizability: 30.59301 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.54
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4