1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 324109
• Molecular Formular: C13H21N5OS
• Molecular Mass: 295.40374
• Monoisotopic Mass: 295.14668132
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H21N5OS/c1-9-11-12(17(2)16-9)15-13(20-11)14-7-10(19)8-18-5-3-4-6-18/h10,19H,3-8H2,1-2H3,(H,14,15)
• InChIKey: BILKRSRYWIMZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.1
• LOG S: -2.14
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 92.0154 cm^3
• Polarizability: 30.75637 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.907379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1400692
• LogD (pH = 7.4): -0.3729166
• Log P: 0.63485