1,3-dimethyl-N-(oxan-4-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 644973
• Molecular Formular: C11H16N4OS
• Molecular Mass: 252.33594
• Monoisotopic Mass: 252.10448215
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCOCC1)C
• InChI: InChI=1S/C11H16N4OS/c1-7-9-10(15(2)14-7)13-11(17-9)12-8-3-5-16-6-4-8/h8H,3-6H2,1-2H3,(H,12,13)
• InChIKey: ODMZIDBTEULOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(oxan-4-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-(oxan-4-yl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8014111
• LogD (pH = 7.4): 0.8019225
• Log P: 0.80192906
• Molar Refractivity: 78.9683 cm^3
• Polarizability: 25.630222 Å^3
• Polar Surface Area: 51.97 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: 1.33
• LOG S: -2.18
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 2