N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 501645
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(ncnn1CC)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H19N7O/c1-3-24-15(20-11-21-24)12(2)22-16(25)13-9-18-17(19-10-13)23-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25)(H,18,19,23)
• InChIKey: MDEZJJPDLBHCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7072713
• LogD (pH = 7.4): 1.7073133
• Log P: 1.7073158
• Molar Refractivity: 106.3892 cm^3
• Polarizability: 34.932487 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -3.83
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6