1,3-dimethyl-5-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

• ChemBase ID: 666686
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c12nc(sc1c(nn2C)C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C13H19N5S/c1-9-11-12(16(2)15-9)14-13(19-11)18-7-6-17-5-3-4-10(17)8-18/h10H,3-8H2,1-2H3
• InChIKey: FPONXCJKANDGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d][1,3]thiazole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazole
• Synonyms: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2701747
• LogD (pH = 7.4): 0.41999087
• Log P: 1.7886928
• Molar Refractivity: 87.9889 cm^3
• Polarizability: 29.391922 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -1.42
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1