2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase ID: 630536
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C14H16N6O2S/c1-7-11(13(22)17-8(2)16-7)4-12(21)15-5-10-6-20-14(18-10)23-9(3)19-20/h6H,4-5H2,1-3H3,(H,15,21)(H,16,17,22)
• InChIKey: MBOBYHPQJLGQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6337001
• LogD (pH = 7.4): -0.6377731
• Log P: -0.6319393
• Molar Refractivity: 106.5934 cm^3
• Polarizability: 31.729801 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.37
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4