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

• ChemBase ID: 395600
• Molecular Formular: C17H19FN6O2
• Molecular Mass: 358.3701632
• Monoisotopic Mass: 358.1553521
• SMILES: c12c(c(nc(n1)COC)NCCNC(=O)c1ccc(cc1)F)cnn2C
• Canonical SMILES: COCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19FN6O2/c1-24-16-13(9-21-24)15(22-14(23-16)10-26-2)19-7-8-20-17(25)11-3-5-12(18)6-4-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: IZFUFDMDXWGBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2550128
• LogD (pH = 7.4): 1.255023
• Log P: 1.2550231
• Molar Refractivity: 107.7716 cm^3
• Polarizability: 35.305367 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.11
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7