N,2,5-trimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 621923
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: c1(nc(sc1C)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C14H14N4O2S2/c1-7-11(15-8(2)22-7)14(20)18(3)6-10-16-9-4-5-21-12(9)13(19)17-10/h4-5H,6H2,1-3H3,(H,16,17,19)
• InChIKey: XITCPXJLWAILTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,5-trimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N,2,5-trimethyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4722328
• LogD (pH = 7.4): 1.4623611
• Log P: 1.4724578
• Molar Refractivity: 86.9839 cm^3
• Polarizability: 31.234268 Å^3
• Polar Surface Area: 74.66 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: 0.01
• LOG S: -2.96
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3