2-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 760163
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H19N7S/c1-11-14-16(23(2)22-11)21-17(25-14)20-13-5-8-24(9-6-13)15-12(10-18)4-3-7-19-15/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: ZBJGQWGAJKPODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]piperidin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.990104
• LogD (pH = 7.4): 1.9915323
• Log P: 1.9915506
• Molar Refractivity: 110.3206 cm^3
• Polarizability: 36.591198 Å^3
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.97
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 3