ethyl 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 518866
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-21-14(20)19-7-5-10(6-8-19)15-13-16-12-11(22-13)9(2)17-18(12)3/h10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: MWDVYZRXEPCSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0700241
• LogD (pH = 7.4): 1.070536
• Log P: 1.0705426
• Molar Refractivity: 96.5873 cm^3
• Polarizability: 32.397385 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.1
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4