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

• ChemBase ID: 771760
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12nc(CC(=O)N3Cc4c(nc(nc4)CC(C)C)C3)cn1ccs2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1nc2n(c1)ccs2)C
• InChI: InChI=1S/C17H19N5OS/c1-11(2)5-15-18-7-12-8-22(10-14(12)20-15)16(23)6-13-9-21-3-4-24-17(21)19-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3
• InChIKey: NFYJKOWHDAJMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.180613
• LogD (pH = 7.4): 2.193967
• Log P: 2.19414
• Molar Refractivity: 103.7738 cm^3
• Polarizability: 34.933727 Å^3
• Polar Surface Area: 63.39 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: 2.07
• LOG S: -3.46
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4