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

• ChemBase ID: 665920
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2n3c(=NCCC3)sc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H23N5OS/c26-18(11-15-13-27-20-21-8-4-10-25(15)20)24-9-3-5-14(12-24)19-22-16-6-1-2-7-17(16)23-19/h1-2,6-7,13-14H,3-5,8-12H2,(H,22,23)
• InChIKey: RJJNKLGFYBJDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03230632
• LogD (pH = 7.4): 1.3929211
• Log P: 1.4855274
• Molar Refractivity: 108.5399 cm^3
• Polarizability: 42.316105 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.75
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 3