1,3,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 544842
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c12c(c(nc(n2)C)NC(c2cnccc2)CCCC)c(nn1C)C
• Canonical SMILES: CCCCC(c1cccnc1)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C18H24N6/c1-5-6-9-15(14-8-7-10-19-11-14)22-17-16-12(2)23-24(4)18(16)21-13(3)20-17/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,20,21,22)
• InChIKey: VMQDFXUMSZKAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[1-(3-pyridinyl)pentyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.82823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8969474
• LogD (pH = 7.4): 2.9656513
• Log P: 2.9666188
• Molar Refractivity: 108.2297 cm^3
• Polarizability: 36.515022 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.61
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6