N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 739656
• Molecular Formular: C15H22N8O
• Molecular Mass: 330.38818
• Monoisotopic Mass: 330.19165736
• SMILES: c12c(c(nc(n1)C)NC(c1n(cnn1)CCCOC)C)cnn2C
• Canonical SMILES: COCCCn1cnnc1C(Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C15H22N8O/c1-10(14-21-16-9-23(14)6-5-7-24-4)18-13-12-8-17-22(3)15(12)20-11(2)19-13/h8-10H,5-7H2,1-4H3,(H,18,19,20)
• InChIKey: JUTYDWDSIOTMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394102
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3125029
• LogD (pH = 7.4): -0.13435954
• Log P: -0.13153537
• Molar Refractivity: 105.4478 cm^3
• Polarizability: 34.07769 Å^3
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.71
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 7