{1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine

• ChemBase ID: 500898
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(c(c2cc(C(N(C)C)C)ccc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(19(2)3)12-7-6-8-13(9-12)14-10-17-16(21-5)18-15(14)20-4/h6-11H,1-5H3
• InChIKey: HHHYDBYZMHMAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine
• IUPAC Traditional name: {1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine
• Synonyms: 1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -2.76
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.31854248
• LogD (pH = 7.4): 1.0986642
• Log P: 3.0128336
• Molar Refractivity: 84.0059 cm^3
• Polarizability: 33.442028 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5