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

• ChemBase ID: 655390
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c12c(sc(c1C)C(=O)NCc1sc(nc1CC)C)ncn(c2=O)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C16H18N4O2S2/c1-5-10-11(23-9(3)19-10)6-17-14(21)13-8(2)12-15(24-13)18-7-20(4)16(12)22/h7H,5-6H2,1-4H3,(H,17,21)
• InChIKey: QDQABUZGAZOHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4472685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0843139
• LogD (pH = 7.4): 2.085691
• Log P: 2.085709
• Molar Refractivity: 96.1264 cm^3
• Polarizability: 34.8059 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.11
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4