4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 719995
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-13-14(19(2)18-11)17-16(24-13)21-5-3-4-12(10-21)15(22)20-6-8-23-9-7-20/h12H,3-10H2,1-2H3
• InChIKey: ISZGOJRQGLYJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-3-carbonyl)morpholine
• Synonyms: 1,3-dimethyl-5-[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1268412
• LogD (pH = 7.4): 1.1269346
• Log P: 1.1269358
• Molar Refractivity: 103.6456 cm^3
• Polarizability: 35.34435 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.51
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 2