N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 430311
• Molecular Formular: C18H18ClN7
• Molecular Mass: 367.83542
• Monoisotopic Mass: 367.13122129
• SMILES: c12c(c(nc(n1)CC)NCc1c(n[nH]c1)c1ccc(cc1)Cl)cnn2C
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2ccc(cc2)Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H18ClN7/c1-3-15-23-17(14-10-22-26(2)18(14)24-15)20-8-12-9-21-25-16(12)11-4-6-13(19)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,21,25)(H,20,23,24)
• InChIKey: KRYKBTWDHFUCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6757002
• LogD (pH = 7.4): 3.8176918
• Log P: 3.8198416
• Molar Refractivity: 115.5336 cm^3
• Polarizability: 39.744343 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5