N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 642190
• Molecular Formular: C14H11N5O2S2
• Molecular Mass: 345.39944
• Monoisotopic Mass: 345.03541662
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C14H11N5O2S2/c1-18(13(21)9-6-19-3-5-23-14(19)16-9)7-10-15-8-2-4-22-11(8)12(20)17-10/h2-6H,7H2,1H3,(H,15,17,20)
• InChIKey: HYFSHARJBPYVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86450785
• LogD (pH = 7.4): 0.854635
• Log P: 0.86474437
• Molar Refractivity: 99.7329 cm^3
• Polarizability: 31.606203 Å^3
• Polar Surface Area: 79.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.69
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3