2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 679398
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(CCn3ncnc3)CC1)cs2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C16H23N7OS/c24-15(10-14-11-25-16-18-2-1-3-23(14)16)21-7-4-20(5-8-21)6-9-22-13-17-12-19-22/h11-13H,1-10H2
• InChIKey: WWVMFVCVXCQHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 3-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3165693
• LogD (pH = 7.4): -1.1082989
• Log P: -0.9592243
• Molar Refractivity: 111.7631 cm^3
• Polarizability: 37.25304 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -2.59
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 5