6-cyclopentyl-N-(1H-indol-4-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 528904
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c12nc(nc(c1cnn2C)NCc1c2c([nH]cc2)ccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cccc2c1cc[nH]2)C1CCCC1
• InChI: InChI=1S/C20H22N6/c1-26-20-16(12-23-26)19(24-18(25-20)13-5-2-3-6-13)22-11-14-7-4-8-17-15(14)9-10-21-17/h4,7-10,12-13,21H,2-3,5-6,11H2,1H3,(H,22,24,25)
• InChIKey: FMBRBICTQSZQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-(1H-indol-4-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-(1H-indol-4-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-(1H-indol-4-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.321009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.930236
• LogD (pH = 7.4): 3.930349
• Log P: 3.9303505
• Molar Refractivity: 115.338 cm^3
• Polarizability: 40.150654 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -6.39
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4