4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(propan-2-yl)piperazin-2-one

• ChemBase ID: 542534
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C13H19N5OS/c1-7(2)9-12(19)14-5-6-18(9)13-15-11-10(20-13)8(3)16-17(11)4/h7,9H,5-6H2,1-4H3,(H,14,19)
• InChIKey: JWBQDLBAOLMFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-isopropylpiperazin-2-one
• Synonyms: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-isopropylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6553781
• LogD (pH = 7.4): 1.6554588
• Log P: 1.65546
• Molar Refractivity: 89.0516 cm^3
• Polarizability: 29.837368 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -2.78
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2