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

• ChemBase ID: 542597
• Molecular Formular: C10H14N6S
• Molecular Mass: 250.32336
• Monoisotopic Mass: 250.10006548
• SMILES: n1[nH]c(cn1)SCCNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H14N6S/c1-7-5-8(2)14-10(13-7)11-3-4-17-9-6-12-16-15-9/h5-6H,3-4H2,1-2H3,(H,11,13,14)(H,12,15,16)
• InChIKey: JLJBJSQJZHRTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.565699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47344327
• LogD (pH = 7.4): 0.42471415
• Log P: 0.6468917
• Molar Refractivity: 70.3939 cm^3
• Polarizability: 25.500296 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: 1.74
• LOG S: -2.52
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5