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

• ChemBase ID: 603171
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c12c(c(nc(n1)CCC)NCc1cc3c(non3)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc3c(c2)non3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N7O/c1-3-4-14-19-15(11-9-18-23(2)16(11)20-14)17-8-10-5-6-12-13(7-10)22-24-21-12/h5-7,9H,3-4,8H2,1-2H3,(H,17,19,20)
• InChIKey: MVURQELHDXEUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.748144
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.711522
• LogD (pH = 7.4): 2.8442414
• Log P: 2.8462272
• Molar Refractivity: 102.955 cm^3
• Polarizability: 34.611134 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -5.41
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5