1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 677176
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(N2CCN(Cc3ccc(F)cc3)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-23-16-11-19-17(20-12-16)22-8-2-7-21(9-10-22)13-14-3-5-15(18)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: YYJAKGLRYHHRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-(5-methoxy-2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13667248
• LogD (pH = 7.4): 1.8763039
• Log P: 2.4531484
• Molar Refractivity: 89.3046 cm^3
• Polarizability: 33.300316 Å^3
• Polar Surface Area: 41.49 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: 3.34
• LOG S: -3.35
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4