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

• ChemBase ID: 472843
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: c1(ncc(CN2CCN(c3ccc(cc3)F)CCC2)cn1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H22FN5/c22-18-5-7-19(8-6-18)27-11-3-10-26(12-13-27)16-17-14-24-21(25-15-17)20-4-1-2-9-23-20/h1-2,4-9,14-15H,3,10-13,16H2
• InChIKey: IQJXJRILRYCFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88726604
• LogD (pH = 7.4): 2.67731
• Log P: 3.5270214
• Molar Refractivity: 115.7776 cm^3
• Polarizability: 40.15539 Å^3
• Polar Surface Area: 45.15 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: 2.68
• LOG S: -3.13
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4