3,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazin-2-amine

• ChemBase ID: 482608
• Molecular Formular: C10H14N6S
• Molecular Mass: 250.32336
• Monoisotopic Mass: 250.10006548
• SMILES: n1c([nH]nc1)SCCNc1nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)NCCSc1[nH]ncn1)C
• InChI: InChI=1S/C10H14N6S/c1-7-5-12-8(2)9(15-7)11-3-4-17-10-13-6-14-16-10/h5-6H,3-4H2,1-2H3,(H,11,15)(H,13,14,16)
• InChIKey: LOXVLUUMOZKISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazin-2-amine
• IUPAC Traditional name: 3,6-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazin-2-amine
• Synonyms: 3,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3340217
• LogD (pH = 7.4): 0.05305814
• Log P: 0.3400439
• Molar Refractivity: 70.8204 cm^3
• Polarizability: 25.506824 Å^3
• Polar Surface Area: 79.38 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: 2.08
• LOG S: -2.8
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5