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

• ChemBase ID: 489013
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c12c(c(sc1ncnc2N(Cc1n(ccn1)CC)C)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(c1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C15H17N5O2S/c1-4-20-6-5-16-10(20)7-19(3)13-11-9(2)12(15(21)22)23-14(11)18-8-17-13/h5-6,8H,4,7H2,1-3H3,(H,21,22)
• InChIKey: HRKFQZXPFMIBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.345255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1558878
• LogD (pH = 7.4): -0.06357596
• Log P: 1.2288387
• Molar Refractivity: 89.3783 cm^3
• Polarizability: 33.05168 Å^3
• Polar Surface Area: 84.14 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: 2.21
• LOG S: -3.51
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5