3-[3-(methylsulfanyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 338509
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: n1c(c2c([nH]1)ncnc2N)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C12H11N5S/c1-18-8-4-2-3-7(5-8)10-9-11(13)14-6-15-12(9)17-16-10/h2-6H,1H3,(H3,13,14,15,16,17)
• InChIKey: CALSMCPWQOMUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-[3-(methylsulfanyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-[3-(methylthio)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.579998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0196897
• LogD (pH = 7.4): 1.9095454
• Log P: 2.1670837
• Molar Refractivity: 75.227 cm^3
• Polarizability: 29.179348 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -2.61
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2