2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

• ChemBase ID: 542665
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(c(cnc1C)CC)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: CCc1cnc(nc1NCc1ncc(c(c1C)O)C)C
• InChI: InChI=1S/C15H20N4O/c1-5-12-7-16-11(4)19-15(12)18-8-13-10(3)14(20)9(2)6-17-13/h6-7H,5,8H2,1-4H3,(H,17,20)(H,16,18,19)
• InChIKey: YONCYDLAKOIUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• IUPAC Traditional name: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• Synonyms: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3173223
• LogD (pH = 7.4): 3.005703
• Log P: 3.0291042
• Molar Refractivity: 81.493 cm^3
• Polarizability: 29.713373 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -3.84
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 4