5-ethyl-6-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 621360
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: c12c(sc(c2CC)C)ncnc1NC(c1nnn[nH]1)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C12H15N7S/c1-4-8-7(3)20-12-9(8)11(13-5-14-12)15-6(2)10-16-18-19-17-10/h5-6H,4H2,1-3H3,(H,13,14,15)(H,16,17,18,19)
• InChIKey: NXFWWWIWWURTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-6-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-ethyl-6-methyl-N-[1-(1H-tetrazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0840645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3460653
• LogD (pH = 7.4): 0.982364
• Log P: 2.197496
• Molar Refractivity: 81.9149 cm^3
• Polarizability: 28.938286 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -2.77
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4