4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-methylbutanamide

• ChemBase ID: 842268
• Molecular Formular: C11H17N5OS
• Molecular Mass: 267.35058
• Monoisotopic Mass: 267.11538119
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H17N5OS/c1-7-9-10(16(3)15-7)14-11(18-9)13-6-4-5-8(17)12-2/h4-6H2,1-3H3,(H,12,17)(H,13,14)
• InChIKey: VCZKRJFBWVRDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-methylbutanamide
• IUPAC Traditional name: 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-methylbutanamide
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2605924
• LogD (pH = 7.4): 0.26112685
• Log P: 0.26113367
• Molar Refractivity: 82.7507 cm^3
• Polarizability: 26.889175 Å^3
• Polar Surface Area: 71.84 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: 0.43
• LOG S: -1.52
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5