N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide

• ChemBase ID: 614141
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(nc(no1)C)C(N(Cc1ccc(C(=O)Nc2ncc(C#N)cc2)cc1)C)C
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1ccc(cc1)CN(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C20H20N6O2/c1-13(20-23-14(2)25-28-20)26(3)12-15-4-7-17(8-5-15)19(27)24-18-9-6-16(10-21)11-22-18/h4-9,11,13H,12H2,1-3H3,(H,22,24,27)
• InChIKey: RZICEXWLVIXFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide
• Synonyms: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9512794
• LogD (pH = 7.4): 2.912563
• Log P: 2.960303
• Molar Refractivity: 107.6864 cm^3
• Polarizability: 39.240417 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -3.25
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 6