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

• ChemBase ID: 704699
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C13H16N6S/c1-7-11-12(19(2)18-7)15-13(20-11)14-6-9-5-10(17-16-9)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: VKAINEORIIOVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.354471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5735791
• LogD (pH = 7.4): 1.5741943
• Log P: 1.5742027
• Molar Refractivity: 90.6137 cm^3
• Polarizability: 29.409966 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.1
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4