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

• ChemBase ID: 688538
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c12c(c(nc(n1)CC)NC(Cc1sccc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(Cc2cccs2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N5S/c1-4-13-18-14(12-9-16-20(3)15(12)19-13)17-10(2)8-11-6-5-7-21-11/h5-7,9-10H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: SPVOFRRXBVJTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.541866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.352502
• LogD (pH = 7.4): 3.4981225
• Log P: 3.5003376
• Molar Refractivity: 98.4513 cm^3
• Polarizability: 32.384438 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.93
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5