1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 704843
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N(CC(COc1cc(CN(Cc2nccnc2)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C23H34N4O2/c1-26(16-20-14-24-11-12-25-20)15-19-7-6-10-23(13-19)29-18-22(28)17-27(2)21-8-4-3-5-9-21/h6-7,10-14,21-22,28H,3-5,8-9,15-18H2,1-2H3
• InChIKey: RCSPGTRTDZEDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1934495
• LogD (pH = 7.4): -0.07559314
• Log P: 2.3151517
• Molar Refractivity: 115.8363 cm^3
• Polarizability: 45.68918 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -2.09
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 10