6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine

• ChemBase ID: 725588
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(cc(ncn1)CC)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(c1ncnc(c1)CC)C
• InChI: InChI=1S/C16H21N3O2/c1-4-13-10-16(18-12-17-13)19(2)8-9-21-15-7-5-6-14(11-15)20-3/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: GGEVSQJFNZFOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine
• Synonyms: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6007955
• LogD (pH = 7.4): 3.0597563
• Log P: 3.070521
• Molar Refractivity: 83.6982 cm^3
• Polarizability: 31.59073 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.94
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7