methyl 2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 865884
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H17N5O3S/c1-7-10-11(17(2)16-7)15-13(22-10)18-5-4-14-12(20)8(18)6-9(19)21-3/h8H,4-6H2,1-3H3,(H,14,20)
• InChIKey: FVCQTAOFQZZHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-oxopiperazin-2-yl)acetate
• Synonyms: methyl [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-oxopiperazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2719786
• LogD (pH = 7.4): 0.2720457
• Log P: 0.27204692
• Molar Refractivity: 90.8605 cm^3
• Polarizability: 30.7048 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.11
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4