4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 498828
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCOC(C1)CN1CCOCC1)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-14-15(19(2)18-12)17-16(24-14)21-4-3-7-23-13(11-21)10-20-5-8-22-9-6-20/h13H,3-11H2,1-2H3
• InChIKey: GEVMKQOECGBRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 1,3-dimethyl-5-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.59809947
• LogD (pH = 7.4): 1.1623458
• Log P: 1.1773791
• Molar Refractivity: 105.4313 cm^3
• Polarizability: 36.332203 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -1.09
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 3