6-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 329958
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(cc(nc1)CC)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNc1ncnc(c1)CC
• InChI: InChI=1S/C16H21N3O2/c1-3-14-10-16(19-12-18-14)17-11-13-5-4-6-15(9-13)21-8-7-20-2/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,17,18,19)
• InChIKey: STKSZOWSCMTESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[3-(2-methoxyethoxy)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.024551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9531084
• LogD (pH = 7.4): 2.4561028
• Log P: 2.4687035
• Molar Refractivity: 84.5673 cm^3
• Polarizability: 31.602722 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.56
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 8