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

• ChemBase ID: 456480
• Molecular Formular: C15H16N4O2S2
• Molecular Mass: 348.44314
• Monoisotopic Mass: 348.07146777
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(sc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1scc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H16N4O2S2/c1-3-4-10-19-9(6-22-10)5-16-13-11-8(2)12(15(20)21)23-14(11)18-7-17-13/h6-7H,3-5H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: PZHLWTPPNCRZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4765942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0772508
• LogD (pH = 7.4): -0.055902623
• Log P: 2.7279694
• Molar Refractivity: 91.5712 cm^3
• Polarizability: 34.03744 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -4.6
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6