5-methyl-4-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 419666
• Molecular Formular: C15H15N5O4S
• Molecular Mass: 361.3757
• Monoisotopic Mass: 361.08447499
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(on1)C1OCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H15N5O4S/c1-7-10-12(17-6-18-14(10)25-11(7)15(21)22)16-5-9-19-13(24-20-9)8-3-2-4-23-8/h6,8H,2-5H2,1H3,(H,21,22)(H,16,17,18)
• InChIKey: AQLCZZLKZXVMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.381472
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.18007234
• LogD (pH = 7.4): -1.3583013
• Log P: 1.6637129
• Molar Refractivity: 91.5236 cm^3
• Polarizability: 33.375572 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.74
• LOG S: -2.46
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 5