1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 410713
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CC(C(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-11-14-17(24(2)23-11)21-16(12-5-7-20-8-6-12)22-18(14)25-9-3-4-13(10-25)15(19)26/h5-8,13H,3-4,9-10H2,1-2H3,(H2,19,26)
• InChIKey: ZFEQIMKIUDSUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.922963
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.381735
• LogD (pH = 7.4): 1.3975502
• Log P: 1.3977551
• Molar Refractivity: 120.5439 cm^3
• Polarizability: 37.76134 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.75
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 3