{1-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase ID: 440968
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H23N5OS/c1-10-12-13(18(2)17-10)16-14(21-12)15-6-8-19-7-4-3-5-11(19)9-20/h11,20H,3-9H2,1-2H3,(H,15,16)
• InChIKey: XBTOQRVIMLPKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]piperidin-2-yl}methanol
• Synonyms: (1-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.6001359
• LogD (pH = 7.4): 0.17349374
• Log P: 1.0794187
• Molar Refractivity: 96.6164 cm^3
• Polarizability: 32.591625 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.478944
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.27
• LOG S: -2.39
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2