4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 367241
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C)Nc1ccccc1
• InChI: InChI=1S/C18H22N6OS/c1-12-15-16(23(2)22-12)21-17(26-15)19-14-8-10-24(11-9-14)18(25)20-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: PNJUWUCVUHRUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0016239
• LogD (pH = 7.4): 2.0021355
• Log P: 2.0021424
• Molar Refractivity: 115.3469 cm^3
• Polarizability: 38.688477 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.91
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 3