1-(azepan-1-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 725845
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(CC(COc2cc(CNCCc3nccnc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1nccnc1
• InChI: InChI=1S/C22H32N4O2/c27-21(17-26-12-3-1-2-4-13-26)18-28-22-7-5-6-19(14-22)15-23-9-8-20-16-24-10-11-25-20/h5-7,10-11,14,16,21,23,27H,1-4,8-9,12-13,15,17-18H2
• InChIKey: OHVWRFIZDHWKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0792465
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7822022
• LogD (pH = 7.4): -2.0674202
• Log P: 1.6647806
• Molar Refractivity: 110.9698 cm^3
• Polarizability: 43.770844 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.11
• LOG S: -2.66
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10