N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 850228
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(Cl)ccc1)c1ccncc1
• Canonical SMILES: Clc1cccc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H15ClN6/c1-25-18-15(11-22-25)17(21-10-12-3-2-4-14(19)9-12)23-16(24-18)13-5-7-20-8-6-13/h2-9,11H,10H2,1H3,(H,21,23,24)
• InChIKey: FPLOGGNYEAMDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.527645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4271367
• LogD (pH = 7.4): 3.4292102
• Log P: 3.4292367
• Molar Refractivity: 121.0849 cm^3
• Polarizability: 37.761944 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: 2.06
• LOG S: -4.32
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4