{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 337176
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(ncc(s1)CN(C(c1ncncc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13(16-8-9-19-12-21-16)22(2)11-14-10-20-18(24-14)15-6-4-5-7-17(15)23-3/h4-10,12-13H,11H2,1-3H3
• InChIKey: FJIZICVGRSEPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: {[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9748609
• LogD (pH = 7.4): 2.9715362
• Log P: 3.0241725
• Molar Refractivity: 106.4066 cm^3
• Polarizability: 37.594795 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -2.72
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6