3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 385090
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: n1c([nH]nc1CCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1)N
• Canonical SMILES: O=C(CCc1n[nH]c(n1)N)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H19N7O2/c1-11-4-5-13(10-20-11)26-16-12(3-2-8-19-16)9-21-15(25)7-6-14-22-17(18)24-23-14/h2-5,8,10H,6-7,9H2,1H3,(H,21,25)(H3,18,22,23,24)
• InChIKey: DUFIQXAQYBPEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454862
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.66642565
• LogD (pH = 7.4): 0.79838604
• Log P: 0.8364863
• Molar Refractivity: 96.7744 cm^3
• Polarizability: 35.894066 Å^3
• Polar Surface Area: 131.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.59
• LOG S: -2.58
• Polar Surface Area: 131.7 Å^2
• Rotatable Bonds: 7