{2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol

• ChemBase ID: 712241
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(c(cc(c1CO)C)C)CNCCNc1ncccc1C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCNc1ncccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-13-6-5-7-21-19(13)22-9-8-20-11-17-14(2)10-15(3)18(12-23)16(17)4/h5-7,10,20,23H,8-9,11-12H2,1-4H3,(H,21,22)
• InChIKey: IDGLVWKPPSJAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol
• IUPAC Traditional name: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol
• Synonyms: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.089817606
• LogD (pH = 7.4): 1.5196172
• Log P: 3.4692144
• Molar Refractivity: 98.7261 cm^3
• Polarizability: 36.742535 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.45
• LOG S: -3.42
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7