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

• ChemBase ID: 736420
• Molecular Formular: C10H14N6S
• Molecular Mass: 250.32336
• Monoisotopic Mass: 250.10006548
• SMILES: n1[nH]c(cn1)SCCNc1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H14N6S/c1-2-8-5-12-10(13-6-8)11-3-4-17-9-7-14-16-15-9/h5-7H,2-4H2,1H3,(H,11,12,13)(H,14,15,16)
• InChIKey: QWPIJNQEKRINNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.336453
• LogD (pH = 7.4): 1.1225605
• Log P: 1.3421414
• Molar Refractivity: 70.8531 cm^3
• Polarizability: 25.576094 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.49
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6