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

• ChemBase ID: 774552
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c12c(c(nc(n1)C)NC(c1cnccc1)CCCC)cnn2C
• Canonical SMILES: CCCCC(c1cccnc1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H22N6/c1-4-5-8-15(13-7-6-9-18-10-13)22-16-14-11-19-23(3)17(14)21-12(2)20-16/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,20,21,22)
• InChIKey: INIGNCSAIWJKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.921001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5065842
• LogD (pH = 7.4): 2.7619295
• Log P: 2.7658908
• Molar Refractivity: 103.6382 cm^3
• Polarizability: 34.75284 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: 2.29
• LOG S: -2.12
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6