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

• ChemBase ID: 566152
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H16N6S/c1-6-9(7(2)16-15-6)5-13-12-14-11-10(19-12)8(3)17-18(11)4/h5H2,1-4H3,(H,13,14)(H,15,16)
• InChIKey: QFNAUTDEVGMFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1969934
• LogD (pH = 7.4): 1.2002892
• Log P: 1.2003316
• Molar Refractivity: 88.534 cm^3
• Polarizability: 28.2168 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.89
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3