2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 490998
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: c1(nc(sc1)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: Cc1nc(cs1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C13H16N4OS2/c1-9-16-11(8-19-9)12(18)14-5-3-10-7-20-13-15-4-2-6-17(10)13/h7-8H,2-6H2,1H3,(H,14,18)
• InChIKey: MDPWEIRBTFSYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96848065
• LogD (pH = 7.4): 0.2826828
• Log P: 0.39889407
• Molar Refractivity: 83.3535 cm^3
• Polarizability: 30.749767 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.32
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4