8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 493254
• Molecular Formular: C18H20F2N4O2
• Molecular Mass: 362.3738064
• Monoisotopic Mass: 362.15543234
• SMILES: c12c(n(c(n1)c1c(c(c(cc1)CCCCC)F)F)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H20F2N4O2/c1-4-5-6-7-10-8-9-11(13(20)12(10)19)15-21-16-14(23(15)2)17(25)22-18(26)24(16)3/h8-9H,4-7H2,1-3H3,(H,22,25,26)
• InChIKey: GKWJGAMTIZJMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-1H-purine-2,6-dione
• Synonyms: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8324783
• LogD (pH = 7.4): 3.8270156
• Log P: 3.8325486
• Molar Refractivity: 103.9141 cm^3
• Polarizability: 34.73666 Å^3
• Polar Surface Area: 67.23 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: 2.36
• LOG S: -3.86
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 5