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

• ChemBase ID: 551772
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-19-18(26)13-4-3-9-25(11-13)17-14-10-21-24(2)16(14)22-15(23-17)12-5-7-20-8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,19,26)
• InChIKey: KHQQMARTCGNZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.477129
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4305301
• LogD (pH = 7.4): 1.4325879
• Log P: 1.4326142
• Molar Refractivity: 120.8491 cm^3
• Polarizability: 37.840794 Å^3
• Polar Surface Area: 88.83 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: -0.65
• LOG S: -2.83
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3