N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 858787
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNc1nc2c(s1)c(nn2C)C)C)C
• InChI: InChI=1S/C14H20N6S/c1-8-6-9(2)20(17-8)10(3)7-15-14-16-13-12(21-14)11(4)18-19(13)5/h6,10H,7H2,1-5H3,(H,15,16)
• InChIKey: WOMIJIQWKNWJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8145125
• LogD (pH = 7.4): 1.8177885
• Log P: 1.8178304
• Molar Refractivity: 107.6452 cm^3
• Polarizability: 31.81145 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.72
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4