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

• ChemBase ID: 368595
• Molecular Formular: C19H20N4OS2
• Molecular Mass: 384.5183
• Monoisotopic Mass: 384.10785328
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)Cc2n3c(=NCCC3)sc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H20N4OS2/c24-17(11-13-12-25-19-20-8-4-10-22(13)19)23-9-3-6-15(23)18-21-14-5-1-2-7-16(14)26-18/h1-2,5,7,12,15H,3-4,6,8-11H2
• InChIKey: FVDHJWBNMASOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• Synonyms: 3-{2-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-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): 0.9515348
• LogD (pH = 7.4): 2.1168554
• Log P: 2.2062142
• Molar Refractivity: 105.8431 cm^3
• Polarizability: 41.453156 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -4.11
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3