1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 450818
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: c12nc(CC(=O)N3Cc4c(nc(nc4)CC)C3)cn1ccs2
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C15H15N5OS/c1-2-13-16-6-10-7-20(9-12(10)18-13)14(21)5-11-8-19-3-4-22-15(19)17-11/h3-4,6,8H,2,5,7,9H2,1H3
• InChIKey: BELDJOKHCCDXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 2-ethyl-6-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4524316
• LogD (pH = 7.4): 1.465797
• Log P: 1.46597
• Molar Refractivity: 94.6242 cm^3
• Polarizability: 31.267847 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.5
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3