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

• ChemBase ID: 826421
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: c1(ncc(CN2CCN(Cc3ccc(F)cc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5/c1-2-21-19-22-12-17(13-23-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: AMTDSUDQOQSLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55259854
• LogD (pH = 7.4): 1.2352749
• Log P: 2.2737586
• Molar Refractivity: 101.8979 cm^3
• Polarizability: 37.813545 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: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.17
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6