2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 681010
• Molecular Formular: C14H19N5S
• Molecular Mass: 289.39916
• Monoisotopic Mass: 289.13611663
• SMILES: c12c([nH]c(n1)c1nc(cs1)C(C)C)c(nn2C(C)C)C
• Canonical SMILES: CC(c1csc(n1)c1nc2c([nH]1)c(nn2C(C)C)C)C
• InChI: InChI=1S/C14H19N5S/c1-7(2)10-6-20-14(15-10)12-16-11-9(5)18-19(8(3)4)13(11)17-12/h6-8H,1-5H3,(H,16,17)
• InChIKey: BTAZUTCSVDETNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-isopropyl-2-{1-isopropyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole
• Synonyms: 1-isopropyl-5-(4-isopropyl-1,3-thiazol-2-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3742743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0332055
• LogD (pH = 7.4): 2.7781138
• Log P: 3.0391302
• Molar Refractivity: 111.9012 cm^3
• Polarizability: 30.831059 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -4.62
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3