N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 316158
• Molecular Formular: C16H22N6S
• Molecular Mass: 330.45108
• Monoisotopic Mass: 330.16266573
• SMILES: c12c(c(nc(n2)C)NCc2nc(cs2)C(C)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2scc(n2)C(C)(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H22N6S/c1-9-13-14(18-10(2)19-15(13)22(6)21-9)17-7-12-20-11(8-23-12)16(3,4)5/h8H,7H2,1-6H3,(H,17,18,19)
• InChIKey: NARJRNTWPOHFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.115618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1826642
• LogD (pH = 7.4): 3.1830342
• Log P: 3.183039
• Molar Refractivity: 105.0711 cm^3
• Polarizability: 35.115456 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.21
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4