N-(5-cyanopyridin-2-yl)-3-{[methyl(oxan-2-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 672312
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(Nc1ncc(C#N)cc1)c1cc(CN(CC2OCCCC2)C)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1cccc(c1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(15-19-7-2-3-10-27-19)14-16-5-4-6-18(11-16)21(26)24-20-9-8-17(12-22)13-23-20/h4-6,8-9,11,13,19H,2-3,7,10,14-15H2,1H3,(H,23,24,26)
• InChIKey: GXXFKELLCUAUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyanopyridin-2-yl)-3-{[methyl(oxan-2-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(5-cyanopyridin-2-yl)-3-{[methyl(oxan-2-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(5-cyanopyridin-2-yl)-3-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.577283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6790982
• LogD (pH = 7.4): 2.437616
• Log P: 3.1025665
• Molar Refractivity: 106.8681 cm^3
• Polarizability: 40.089848 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.77
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6