N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 580104
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H18N4O3S/c1-9-14-15(20(2)19-9)18-16(24-14)17-8-10-6-12-13(7-11(10)21-3)23-5-4-22-12/h6-7H,4-5,8H2,1-3H3,(H,17,18)
• InChIKey: OBZLPIJVNKENOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9201671
• LogD (pH = 7.4): 1.9206709
• Log P: 1.9206773
• Molar Refractivity: 102.526 cm^3
• Polarizability: 34.733894 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.83
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 4