2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 701073
• Molecular Formular: C10H14N8OS
• Molecular Mass: 294.33616
• Monoisotopic Mass: 294.10112811
• SMILES: c1(n(nnn1)C)SCCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCSc1nnnn1C
• InChI: InChI=1S/C10H14N8OS/c1-18-10(15-16-17-18)20-5-4-12-7-9(19)14-8-6-11-2-3-13-8/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,19)
• InChIKey: RZZMEWGESXMBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.33807
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1345186
• LogD (pH = 7.4): -1.4260641
• Log P: -0.8875121
• Molar Refractivity: 89.056 cm^3
• Polarizability: 28.23093 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: -0.38
• LOG S: -2.34