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

• ChemBase ID: 862620
• Molecular Formular: C21H28FN5
• Molecular Mass: 369.4789232
• Monoisotopic Mass: 369.23287414
• SMILES: c1(ncc(CN2CCN(Cc3ccc(F)cc3)CCC2)cn1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H28FN5/c22-20-6-4-18(5-7-20)16-25-8-3-9-26(13-12-25)17-19-14-23-21(24-15-19)27-10-1-2-11-27/h4-7,14-15H,1-3,8-13,16-17H2
• InChIKey: LWLMHZTXVJWFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13515835
• LogD (pH = 7.4): 1.9231411
• Log P: 2.958014
• Molar Refractivity: 108.9251 cm^3
• Polarizability: 40.767654 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.01
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5