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

• ChemBase ID: 792588
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1c(n[nH]c1CNC(=O)c1cnc(nc1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N7O/c1-2-17-16-19-8-12(9-20-16)15(24)18-10-13-21-14(23-22-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,18,24)(H,17,19,20)(H,21,22,23)
• InChIKey: KIWSXSBQMLOCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050636
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.45694
• LogD (pH = 7.4): 1.3733237
• Log P: 1.4582232
• Molar Refractivity: 103.798 cm^3
• Polarizability: 33.84146 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.03
• LOG S: -2.44
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6