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

• ChemBase ID: 847327
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1nccc(n1)c1ccccc1)ncn2)C
• InChI: InChI=1S/C19H19N7/c1-13-17-18(22-12-23-19(17)26(2)25-13)21-11-9-16-20-10-8-15(24-16)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: BYSAVYDQFPYVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.703568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7576044
• LogD (pH = 7.4): 2.5995176
• Log P: 2.6357071
• Molar Refractivity: 113.256 cm^3
• Polarizability: 39.226585 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.73
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5