N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 755258
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H22N6O/c1-13-6-4-5-7-16(13)11-25-12-17(23-24-25)19(26)20-9-8-18-21-14(2)10-15(3)22-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,26)
• InChIKey: PCFLLZZYOSFXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.71713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.295811
• LogD (pH = 7.4): 2.296542
• Log P: 2.2965708
• Molar Refractivity: 111.2453 cm^3
• Polarizability: 37.243633 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -5.44
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6