N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 556968
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1ncnc2c1c(C)nn2C)C)C
• InChI: InChI=1S/C18H24N6/c1-13-16-17(19-12-20-18(16)24(5)21-13)23(4)11-15-8-6-7-14(9-15)10-22(2)3/h6-9,12H,10-11H2,1-5H3
• InChIKey: ZJDGMXBHGZMORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,1,3-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{3-[(dimethylamino)methyl]benzyl}-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.39
• LOG S: -2.6
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 110.3949 cm^3
• Polarizability: 37.182335 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5555592
• LogD (pH = 7.4): 0.8212351
• Log P: 2.3636768