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

• ChemBase ID: 513251
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCNc1nccc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-12-6-7-19-14(10-12)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: XQRWQAPYUOWCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.59821
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.072853
• LogD (pH = 7.4): 3.2502604
• Log P: 3.548936
• Molar Refractivity: 114.2207 cm^3
• Polarizability: 37.65888 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: 2.65
• LOG S: -3.94
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6