N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 465140
• Molecular Formular: C13H14N6O3S
• Molecular Mass: 334.35366
• Monoisotopic Mass: 334.08480934
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc2n(c1)ncs2)C)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H14N6O3S/c1-7(8-5-19-12(16-8)23-6-14-19)15-11(21)9-4-10(20)18(3)13(22)17(9)2/h4-7H,1-3H3,(H,15,21)
• InChIKey: HJTMKFVAQLIYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17988883
• LogD (pH = 7.4): -0.1794254
• Log P: -0.1794183
• Molar Refractivity: 103.9223 cm^3
• Polarizability: 30.543198 Å^3
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.67
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 3