N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 864756
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C13H16N6S/c1-7-11-12(19(2)18-7)15-13(20-11)14-6-10-8-4-3-5-9(8)16-17-10/h3-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: QADADCUYZKBSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7220376
• LogD (pH = 7.4): 1.722643
• Log P: 1.7226511
• Molar Refractivity: 91.1833 cm^3
• Polarizability: 29.334705 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: 2.16
• LOG S: -3.15
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3