3-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 671536
• Molecular Formular: C11H12N6OS
• Molecular Mass: 276.31758
• Monoisotopic Mass: 276.07933003
• SMILES: c12c(c(nc(n1)C)NCCc1[nH]c(=O)[nH]n1)ccs2
• Canonical SMILES: Cc1nc(NCCc2n[nH]c(=O)[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C11H12N6OS/c1-6-13-9(7-3-5-19-10(7)14-6)12-4-2-8-15-11(18)17-16-8/h3,5H,2,4H2,1H3,(H,12,13,14)(H2,15,16,17,18)
• InChIKey: BLPRHWVNEYUHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554959
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8507688
• LogD (pH = 7.4): 1.9593216
• Log P: 1.9896244
• Molar Refractivity: 72.4526 cm^3
• Polarizability: 26.742468 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -2.51
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4