1,6-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 480032
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c12c(c(nc(n1)C)NCCn1nccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7/c1-9-16-11(10-8-15-18(2)12(10)17-9)13-5-7-19-6-3-4-14-19/h3-4,6,8H,5,7H2,1-2H3,(H,13,16,17)
• InChIKey: DDLHDZKZMKDIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-[2-(pyrazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.362177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6666515
• LogD (pH = 7.4): 0.6670841
• Log P: 0.6670896
• Molar Refractivity: 96.0301 cm^3
• Polarizability: 26.870855 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.61
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4