5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 644250
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: c1(ncc(CN2CCN(c3ccc(cc3)F)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5/c1-2-8-21-19-22-13-16(14-23-19)15-24-9-3-10-25(12-11-24)18-6-4-17(20)5-7-18/h4-7,13-14H,2-3,8-12,15H2,1H3,(H,21,22,23)
• InChIKey: IEDXXJSLZSYIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5936281
• LogD (pH = 7.4): 2.3435247
• Log P: 2.9629283
• Molar Refractivity: 102.3078 cm^3
• Polarizability: 37.432243 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.03
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6