N-(pyrazin-2-yl)-2-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)acetamide

• ChemBase ID: 850753
• Molecular Formular: C15H16N8O
• Molecular Mass: 324.34054
• Monoisotopic Mass: 324.14470717
• SMILES: n1c(n[nH]c1CCNCC(=O)Nc1nccnc1)c1ccncc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H16N8O/c24-14(20-13-9-18-7-8-19-13)10-17-6-3-12-21-15(23-22-12)11-1-4-16-5-2-11/h1-2,4-5,7-9,17H,3,6,10H2,(H,19,20,24)(H,21,22,23)
• InChIKey: XHNVPYLCRCUSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrazin-2-yl)-2-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)acetamide
• IUPAC Traditional name: N-(pyrazin-2-yl)-2-({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)acetamide
• Synonyms: N-pyrazin-2-yl-2-{[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.988895
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.699843
• LogD (pH = 7.4): -0.94569653
• Log P: -0.2776432
• Molar Refractivity: 99.8097 cm^3
• Polarizability: 33.46767 Å^3
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.57
• LOG S: -2.39
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 7