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

• ChemBase ID: 649843
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: c1(N2CCN(c3ccc(cc3)F)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O/c1-22-15-11-18-16(19-12-15)21-8-2-7-20(9-10-21)14-5-3-13(17)4-6-14/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: XEBPFCHQXXXIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6068752
• LogD (pH = 7.4): 2.6196306
• Log P: 2.6197956
• Molar Refractivity: 85.1905 cm^3
• Polarizability: 31.090908 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.19
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3