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

• ChemBase ID: 431687
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12=NCCCn1c(CC(=O)N1C(CCn3nccc3)CCCC1)cs2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H25N5OS/c24-17(13-16-14-25-18-19-7-3-11-23(16)18)22-10-2-1-5-15(22)6-12-21-9-4-8-20-21/h4,8-9,14-15H,1-3,5-7,10-13H2
• InChIKey: AGVXMMGTDUQNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4045064
• LogD (pH = 7.4): 0.7609082
• Log P: 0.8502687
• Molar Refractivity: 113.2165 cm^3
• Polarizability: 38.500534 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -3.05
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 5