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

• ChemBase ID: 768812
• Molecular Formular: C15H17N5O2S2
• Molecular Mass: 363.45778
• Monoisotopic Mass: 363.08236681
• SMILES: c12c(sc(c1C)C(=O)NCc1c(nns1)C(C)C)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5O2S2/c1-7(2)11-9(24-19-18-11)5-16-13(21)12-8(3)10-14(23-12)17-6-20(4)15(10)22/h6-7H,5H2,1-4H3,(H,16,21)
• InChIKey: FPBQQIIZGWPHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4355485
• LogD (pH = 7.4): 2.4355745
• Log P: 2.4355755
• Molar Refractivity: 95.3498 cm^3
• Polarizability: 34.08976 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.47
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4