N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 787035
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C16H18N6S/c1-9-5-6-11-12(7-9)18-13(17-11)8-21(3)16-19-15-14(23-16)10(2)20-22(15)4/h5-7H,8H2,1-4H3,(H,17,18)
• InChIKey: SPZSKCDIUSRTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N,1,3-trimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8010576
• LogD (pH = 7.4): 3.068409
• Log P: 3.0733278
• Molar Refractivity: 102.6189 cm^3
• Polarizability: 35.773003 Å^3
• Polar Surface Area: 62.63 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: 2.98
• LOG S: -5.24
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3