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

• ChemBase ID: 566698
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: Cc1nc(cs1)CC(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C14H18N4OS2/c1-10-17-11(8-20-10)7-13(19)15-5-3-12-9-21-14-16-4-2-6-18(12)14/h8-9H,2-7H2,1H3,(H,15,19)
• InChIKey: NFHSSVUSGIVYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9896728
• LogD (pH = 7.4): 0.26283038
• Log P: 0.37905946
• Molar Refractivity: 87.4049 cm^3
• Polarizability: 32.775547 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.43
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5