N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 690101
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c12c(sc(c1C)C(=O)NCc1n(nc(c1)C)C)nc([nH]c2=O)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H17N5O2S/c1-7-5-10(20(4)19-7)6-16-14(22)12-8(2)11-13(21)17-9(3)18-15(11)23-12/h5H,6H2,1-4H3,(H,16,22)(H,17,18,21)
• InChIKey: OAJHVZPOJYMZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.544867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64283276
• LogD (pH = 7.4): 0.64101315
• Log P: 0.6437601
• Molar Refractivity: 100.441 cm^3
• Polarizability: 31.984142 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.98
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3