N2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase ID: 736964
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCNc1c(cncc1)C)C(C)(C)C
• Canonical SMILES: Cc1cnccc1NCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-12-10-19-7-6-14(12)20-8-9-21-15-13-11-22-25(5)16(13)24-17(23-15)18(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)(H,21,23,24)
• InChIKey: LQQPPACFWUAJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• Synonyms: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl){2-[(3-methyl-4-pyridinyl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.601599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9100721
• LogD (pH = 7.4): 1.9661734
• Log P: 2.922561
• Molar Refractivity: 113.9072 cm^3
• Polarizability: 37.65625 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -3.96
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6