2-{[2-amino-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 724946
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(nc(c2c(cc(cc2C)C)C)cc1NCCO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H20N4O/c1-9-6-10(2)14(11(3)7-9)12-8-13(17-4-5-20)19-15(16)18-12/h6-8,20H,4-5H2,1-3H3,(H3,16,17,18,19)
• InChIKey: JDGWZNOZRRGIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-[(2-amino-6-mesitylpyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5578375
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7552472
• LogD (pH = 7.4): 2.7835617
• Log P: 2.850069
• Molar Refractivity: 84.0561 cm^3
• Polarizability: 31.362934 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.72
• LOG S: -3.51
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4