[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 647515
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(ncnn1CC)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H22N6/c1-4-24-18(22-12-23-24)14(3)19-9-15-10-20-17(21-11-15)16-7-5-6-13(2)8-16/h5-8,10-12,14,19H,4,9H2,1-3H3
• InChIKey: DLDFRTJCURZQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7686461
• LogD (pH = 7.4): 2.7540128
• Log P: 2.805107
• Molar Refractivity: 117.6822 cm^3
• Polarizability: 36.75484 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.61
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6