N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 831892
• Molecular Formular: C16H16N6
• Molecular Mass: 292.33844
• Monoisotopic Mass: 292.14364454
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1[nH]c2c(c1)cccc2)C
• Canonical SMILES: Cn1nc(c2c1ncnc2NCc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H16N6/c1-10-14-15(18-9-19-16(14)22(2)21-10)17-8-12-7-11-5-3-4-6-13(11)20-12/h3-7,9,20H,8H2,1-2H3,(H,17,18,19)
• InChIKey: QYNHJZILJHLUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96343356
• LogD (pH = 7.4): 1.7723888
• Log P: 1.8057775
• Molar Refractivity: 98.5814 cm^3
• Polarizability: 33.50523 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -4.29
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3