N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 339304
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: c12c(c(nc(n1)CC)NCc1cc3c(non3)cc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2ccc3c(c2)non3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H15N7O/c1-3-13-18-14(10-8-17-22(2)15(10)19-13)16-7-9-4-5-11-12(6-9)21-23-20-11/h4-6,8H,3,7H2,1-2H3,(H,16,18,19)
• InChIKey: RFJSXPLTUVTRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.753828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2813604
• LogD (pH = 7.4): 2.4238305
• Log P: 2.425988
• Molar Refractivity: 98.354 cm^3
• Polarizability: 32.77133 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.14
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4