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

• ChemBase ID: 426089
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1ncccc1C)C
• Canonical SMILES: Cc1cccnc1CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H18N6/c1-10-5-4-7-16-12(10)6-8-17-14-13-11(2)20-21(3)15(13)19-9-18-14/h4-5,7,9H,6,8H2,1-3H3,(H,17,18,19)
• InChIKey: CZXCUGZTTJWKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.806316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031536203
• LogD (pH = 7.4): 1.3525194
• Log P: 1.401248
• Molar Refractivity: 94.6789 cm^3
• Polarizability: 30.917181 Å^3
• Polar Surface Area: 68.52 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: 1.77
• LOG S: -1.47
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4