2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 454238
• Molecular Formular: C13H21N5OS
• Molecular Mass: 295.40374
• Monoisotopic Mass: 295.14668132
• SMILES: C1(N(C)C)(CCSC1)CNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCC1(CSCC1)N(C)C
• InChI: InChI=1S/C13H21N5OS/c1-18(2)13(3-6-20-10-13)9-15-8-12(19)17-11-7-14-4-5-16-11/h4-5,7,15H,3,6,8-10H2,1-2H3,(H,16,17,19)
• InChIKey: NGSDSGKRQSWVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-({[3-(dimethylamino)tetrahydro-3-thienyl]methyl}amino)-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.339801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5951395
• LogD (pH = 7.4): -1.8728204
• Log P: -0.5422743
• Molar Refractivity: 82.7054 cm^3
• Polarizability: 31.702826 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -1.84
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6