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

• ChemBase ID: 672440
• Molecular Formular: C12H14N6S2
• Molecular Mass: 306.40976
• Monoisotopic Mass: 306.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCSc1cnn[nH]1)ncn2
• InChI: InChI=1S/C12H14N6S2/c1-7-8(2)20-12-10(7)11(14-6-15-12)13-3-4-19-9-5-16-18-17-9/h5-6H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)
• InChIKey: QCBSRGJRNCTYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6898246
• LogD (pH = 7.4): 2.4829226
• Log P: 2.702592
• Molar Refractivity: 84.9686 cm^3
• Polarizability: 31.005882 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: 2.91
• LOG S: -3.92
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5