1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 835196
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCN1CC(C(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H26N8O/c1-13-16-19(23-9-11-28-10-3-4-15(12-28)17(21)29)24-18(14-5-7-22-8-6-14)25-20(16)27(2)26-13/h5-8,15H,3-4,9-12H2,1-2H3,(H2,21,29)(H,23,24,25)
• InChIKey: MWSPELVZHIAHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311764
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4665673
• LogD (pH = 7.4): -0.77900004
• Log P: 0.75283116
• Molar Refractivity: 134.3282 cm^3
• Polarizability: 42.970028 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: -3.03
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6