1,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 488411
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c12c(c(nc(n1)C)NCCn1c(cc3c1cccc3)C)cnn2C
• Canonical SMILES: Cc1nc(NCCn2c(C)cc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N6/c1-12-10-14-6-4-5-7-16(14)24(12)9-8-19-17-15-11-20-23(3)18(15)22-13(2)21-17/h4-7,10-11H,8-9H2,1-3H3,(H,19,21,22)
• InChIKey: LITHLDJFMODPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.466599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8353672
• LogD (pH = 7.4): 2.8356695
• Log P: 2.8356733
• Molar Refractivity: 108.2596 cm^3
• Polarizability: 37.036045 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -5.83
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4