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

• ChemBase ID: 459897
• Molecular Formular: C13H21N5OS
• Molecular Mass: 295.40374
• Monoisotopic Mass: 295.14668132
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCN1CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCN1CCOCC1)C
• InChI: InChI=1S/C13H21N5OS/c1-10-11-12(17(2)16-10)15-13(20-11)14-4-3-5-18-6-8-19-9-7-18/h3-9H2,1-2H3,(H,14,15)
• InChIKey: AQGLBOTZJXXETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.33

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.101823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31482884
• LogD (pH = 7.4): 0.65231776
• Log P: 0.7008468
• Molar Refractivity: 92.4518 cm^3
• Polarizability: 30.826944 Å^3
• Polar Surface Area: 55.21 Å^2