1,3-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 665480
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H19N5OS/c1-8(2)5-10-6-11(20-18-10)7-15-14-16-13-12(21-14)9(3)17-19(13)4/h6,8H,5,7H2,1-4H3,(H,15,16)
• InChIKey: XQEAOTWDPLHQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4127555
• LogD (pH = 7.4): 2.4132495
• Log P: 2.4132564
• Molar Refractivity: 94.7929 cm^3
• Polarizability: 31.162043 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.72
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 5