N3-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 789333
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCCNc1cnccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCNc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-18(2,3)17-23-15(14-12-22-25(4)16(14)24-17)21-10-6-9-20-13-7-5-8-19-11-13/h5,7-8,11-12,20H,6,9-10H2,1-4H3,(H,21,23,24)
• InChIKey: CYVJQZXWBZZVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[3-(3-pyridinylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.435516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1832614
• LogD (pH = 7.4): 2.489373
• Log P: 2.4958093
• Molar Refractivity: 113.7314 cm^3
• Polarizability: 37.737553 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7