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

• ChemBase ID: 323354
• Molecular Formular: C18H18N6S
• Molecular Mass: 350.44072
• Monoisotopic Mass: 350.13136561
• SMILES: c12c(nc(nc1N(Cc1c(ccs1)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)Cc1sccc1C
• InChI: InChI=1S/C18H18N6S/c1-12-6-9-25-15(12)11-23(2)17-14-10-20-24(3)18(14)22-16(21-17)13-4-7-19-8-5-13/h4-10H,11H2,1-3H3
• InChIKey: GHLQLZJVSFGFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8997111
• LogD (pH = 7.4): 3.9214606
• Log P: 3.9217443
• Molar Refractivity: 122.446 cm^3
• Polarizability: 38.151123 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.54
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4