4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 505670
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c12c(c(sc1ncnc2NC(c1ncnn1CC)C)C(=O)O)C
• Canonical SMILES: CCn1ncnc1C(Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C14H16N6O2S/c1-4-20-12(16-6-18-20)8(3)19-11-9-7(2)10(14(21)22)23-13(9)17-5-15-11/h5-6,8H,4H2,1-3H3,(H,21,22)(H,15,17,19)
• InChIKey: WJFXUHBTZFKGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-{[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3787575
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.19321407
• LogD (pH = 7.4): -1.3247495
• Log P: 1.6441109
• Molar Refractivity: 99.8634 cm^3
• Polarizability: 32.205944 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -3.23
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5