2-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 684395
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n1c(noc1CCNc1c2c(nc(n1)C)scc2)C(C)C
• Canonical SMILES: Cc1nc(NCCc2onc(n2)C(C)C)c2c(n1)scc2
• InChI: InChI=1S/C14H17N5OS/c1-8(2)12-18-11(20-19-12)4-6-15-13-10-5-7-21-14(10)17-9(3)16-13/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
• InChIKey: ZJJOHJGPDSOHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.41993
• LogD (pH = 7.4): 3.5549026
• Log P: 3.5569334
• Molar Refractivity: 84.2276 cm^3
• Polarizability: 30.745882 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.05
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5