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

• ChemBase ID: 852828
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n12c(nc(cc1=O)CN1CC(c3n(ccn3)CC)CCC1)sc(c2)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H23N5OS/c1-3-22-8-6-19-17(22)14-5-4-7-21(11-14)12-15-9-16(24)23-10-13(2)25-18(23)20-15/h6,8-10,14H,3-5,7,11-12H2,1-2H3
• InChIKey: JTWZVAYAQNUPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-{[3-(1-ethylimidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2174137
• LogD (pH = 7.4): 1.6588784
• Log P: 2.040589
• Molar Refractivity: 103.3136 cm^3
• Polarizability: 38.495552 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -2.49
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4