N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 740943
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-14-15(20(2)19-10)18-16(23-14)17-9-11-4-5-12-13(8-11)22-7-3-6-21-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
• InChIKey: NELKVVRNDCCIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1377976
• LogD (pH = 7.4): 2.1383018
• Log P: 2.1383083
• Molar Refractivity: 100.9282 cm^3
• Polarizability: 34.02788 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.17
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 3