1-(morpholin-4-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 517194
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(CC(COc2cc(CNCCc3nccnc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1nccnc1
• InChI: InChI=1S/C20H28N4O3/c25-19(15-24-8-10-26-11-9-24)16-27-20-3-1-2-17(12-20)13-21-5-4-18-14-22-6-7-23-18/h1-3,6-7,12,14,19,21,25H,4-5,8-11,13,15-16H2
• InChIKey: HTJVRSIOIMYVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-morpholinyl)-3-[3-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078808
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.1256933
• LogD (pH = 7.4): -1.7705986
• Log P: 0.1513454
• Molar Refractivity: 103.3013 cm^3
• Polarizability: 40.77825 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.34
• LOG S: -1.26
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10