(2S,3S)-2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-methylpentanamide

• ChemBase ID: 665631
• Molecular Formular: C12H19N5OS
• Molecular Mass: 281.37716
• Monoisotopic Mass: 281.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C12H19N5OS/c1-5-6(2)8(10(13)18)14-12-15-11-9(19-12)7(3)16-17(11)4/h6,8H,5H2,1-4H3,(H2,13,18)(H,14,15)/t6-,8-/m0/s1
• InChIKey: NKUGBYDGXGSCFV-XPUUQOCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-methylpentanamide
• Synonyms: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4121454
• LogD (pH = 7.4): 1.4125339
• Log P: 1.4126118
• Molar Refractivity: 86.4901 cm^3
• Polarizability: 28.720917 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -2.63
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5