1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 319241
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H20N6OS/c1-11-15-16(22(2)21-11)20-18(26-15)23-9-7-12(8-10-23)24-14-6-4-3-5-13(14)19-17(24)25/h3-6,12H,7-10H2,1-2H3,(H,19,25)
• InChIKey: BMBIDKTZUCRGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.502959
• LogD (pH = 7.4): 2.5030515
• Log P: 2.5030541
• Molar Refractivity: 113.3013 cm^3
• Polarizability: 37.95419 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.62
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 2