N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 577998
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H17N7O/c1-10(14-20-11(2)22-23-14)19-15(24)12-8-17-16(18-9-12)21-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,24)(H,17,18,21)(H,20,22,23)
• InChIKey: CWBVUCRDXILQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5319903
• LogD (pH = 7.4): 1.5225589
• Log P: 1.5324073
• Molar Refractivity: 91.049 cm^3
• Polarizability: 33.09871 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.35
• LOG S: -3.17
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5