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

• ChemBase ID: 372996
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(ncc(CN2CCN(Cc3c(F)cccc3)CCC2)cn1)c1occc1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H23FN4O/c22-19-6-2-1-5-18(19)16-26-9-4-8-25(10-11-26)15-17-13-23-21(24-14-17)20-7-3-12-27-20/h1-3,5-7,12-14H,4,8-11,15-16H2
• InChIKey: PBAICFCTWKYYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37196207
• LogD (pH = 7.4): 2.1847436
• Log P: 3.158848
• Molar Refractivity: 114.8115 cm^3
• Polarizability: 40.146404 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.65
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5