1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 578460
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)NCc1ccccn1
• InChI: InChI=1S/C18H22N6OS/c1-12-15-16(23(2)22-12)21-18(26-15)24-9-6-13(7-10-24)17(25)20-11-14-5-3-4-8-19-14/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,20,25)
• InChIKey: QXHNFLDXBWIBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5360478
• LogD (pH = 7.4): 1.5538927
• Log P: 1.5541254
• Molar Refractivity: 111.7619 cm^3
• Polarizability: 38.509712 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -0.96
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4