N-{[2-(butan-2-yloxy)phenyl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 513149
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(c(nc(n1)C)NCc1c(OC(CC)C)cccc1)cnn2C
• Canonical SMILES: CCC(Oc1ccccc1CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C18H23N5O/c1-5-12(2)24-16-9-7-6-8-14(16)10-19-17-15-11-20-23(4)18(15)22-13(3)21-17/h6-9,11-12H,5,10H2,1-4H3,(H,19,21,22)
• InChIKey: KWPSAHSTCMITDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(butan-2-yloxy)phenyl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-{[2-(sec-butoxy)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-sec-butoxybenzyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.628365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1120694
• LogD (pH = 7.4): 3.3096695
• Log P: 3.3128796
• Molar Refractivity: 107.8049 cm^3
• Polarizability: 36.327595 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.28
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6