2-{1-cyclohexyl-5-[2-(phenylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 410774
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(nc1)Nc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H23N7O/c21-17(28)11-18-25-19(27(26-18)16-9-5-2-6-10-16)14-12-22-20(23-13-14)24-15-7-3-1-4-8-15/h1,3-4,7-8,12-13,16H,2,5-6,9-11H2,(H2,21,28)(H,22,23,24)
• InChIKey: HMDGMTSNTUKXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclohexyl-5-[2-(phenylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{1-cyclohexyl-5-[2-(phenylamino)pyrimidin-5-yl]-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-[5-(2-anilinopyrimidin-5-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.0244255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9263792
• LogD (pH = 7.4): 2.9264007
• Log P: 2.926402
• Molar Refractivity: 128.1385 cm^3
• Polarizability: 40.60303 Å^3
• Polar Surface Area: 111.61 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.9
• Polar Surface Area: 111.61 Å^2