1-(4-fluorophenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 664805
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(ncc(CN2CCN(c3ccc(cc3)F)CCC2)cn1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H21FN4O/c21-17-4-6-18(7-5-17)25-9-2-8-24(10-11-25)15-16-13-22-20(23-14-16)19-3-1-12-26-19/h1,3-7,12-14H,2,8-11,15H2
• InChIKey: ZLEIVAHIIOFXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80339694
• LogD (pH = 7.4): 2.5927112
• Log P: 3.4292715
• Molar Refractivity: 110.6974 cm^3
• Polarizability: 37.923264 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.94
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4