1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 573444
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c12c(N3CCN(Cc4c(F)cccc4)CCC3)ncnc1[nH]cc2
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20FN5/c19-16-5-2-1-4-14(16)12-23-8-3-9-24(11-10-23)18-15-6-7-20-17(15)21-13-22-18/h1-2,4-7,13H,3,8-12H2,(H,20,21,22)
• InChIKey: VJRRECRLDCOTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1371166
• LogD (pH = 7.4): 2.238027
• Log P: 2.9927154
• Molar Refractivity: 94.248 cm^3
• Polarizability: 35.306892 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.65
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3