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

• ChemBase ID: 842131
• Molecular Formular: C14H16N6O2S2
• Molecular Mass: 364.44584
• Monoisotopic Mass: 364.07761578
• SMILES: c12c(sc(c1C)C(=O)NC(c1sc(nn1)N)(C)C)ncn(c2=O)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1sc2c(c1C)c(=O)n(cn2)C)(C)C
• InChI: InChI=1S/C14H16N6O2S2/c1-6-7-10(16-5-20(4)11(7)22)23-8(6)9(21)17-14(2,3)12-18-19-13(15)24-12/h5H,1-4H3,(H2,15,19)(H,17,21)
• InChIKey: FRQYWSVKZDSYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47374
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0445441
• LogD (pH = 7.4): 1.0445721
• Log P: 1.0445728
• Molar Refractivity: 95.5139 cm^3
• Polarizability: 33.49699 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.17
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 3