1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 508196
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1c(c(cnc1C)CC)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C15H18ClN3O/c1-3-11-8-17-10(2)19-15(11)18-9-14(20)12-6-4-5-7-13(12)16/h4-8,14,20H,3,9H2,1-2H3,(H,17,18,19)
• InChIKey: ZKHOFUQMAUMHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethanol
• Synonyms: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5900147
• LogD (pH = 7.4): 3.2922175
• Log P: 3.3165512
• Molar Refractivity: 82.8761 cm^3
• Polarizability: 30.810518 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.36
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5