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

• ChemBase ID: 351742
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H19N5O3S/c1-8-11-12(17(3)16-8)15-14(23-11)19-6-5-18(7-10(20)22-4)13(21)9(19)2/h9H,5-7H2,1-4H3
• InChIKey: AYTPLBCGIFNXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.553898
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6154359
• LogD (pH = 7.4): 0.61551714
• Log P: 0.6155182
• Molar Refractivity: 95.8064 cm^3
• Polarizability: 32.528755 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.31
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4