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

• ChemBase ID: 386802
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(c3cc4c(cc3)cccc4)CC1)cs2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)Cc1csc2=NCCCn12
• InChI: InChI=1S/C22H24N4OS/c27-21(15-20-16-28-22-23-8-3-9-26(20)22)25-12-10-24(11-13-25)19-7-6-17-4-1-2-5-18(17)14-19/h1-2,4-7,14,16H,3,8-13,15H2
• InChIKey: QQVTVPRSLNIRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1198301
• LogD (pH = 7.4): 2.2889035
• Log P: 2.3783114
• Molar Refractivity: 116.5453 cm^3
• Polarizability: 44.812958 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -4.33
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3