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

• ChemBase ID: 648812
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: c1(ncc(CN2CCN(Cc3ccc(F)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H26FN5/c1-23(2)19-21-12-17(13-22-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3
• InChIKey: UDLLNBLGYYGVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -2.45
• Polar Surface Area: 35.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27202576
• LogD (pH = 7.4): 1.5159096
• Log P: 2.5522165
• Molar Refractivity: 101.3841 cm^3
• Polarizability: 37.81325 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5