N-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase ID: 509354
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCCNC(=O)C)cnn2C
• Canonical SMILES: CC(=O)NCCNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H22N6O/c1-13(25)19-10-11-20-17-15-12-21-24(2)18(15)23-16(22-17)9-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,25)(H,20,22,23)
• InChIKey: PZYAOSSUDDRRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8341397
• LogD (pH = 7.4): 1.8343467
• Log P: 1.8343493
• Molar Refractivity: 109.7542 cm^3
• Polarizability: 36.786953 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7