1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azonane

• ChemBase ID: 640612
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: c12c(n(nc1C)C)ncnc2N1CCCCCCCC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCCCCCCC1)C
• InChI: InChI=1S/C15H23N5/c1-12-13-14(19(2)18-12)16-11-17-15(13)20-9-7-5-3-4-6-8-10-20/h11H,3-10H2,1-2H3
• InChIKey: PHHBUJXSFVNEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azonane
• IUPAC Traditional name: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}azonane
• Synonyms: 4-(1-azonanyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1060905
• LogD (pH = 7.4): 2.8541498
• Log P: 2.881879
• Molar Refractivity: 93.1846 cm^3
• Polarizability: 30.854412 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.83
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 1