N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 746626
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)Cc2cnccc2)cccn1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H26N4O/c1-24(18-9-3-2-4-10-18)20-17(8-6-12-22-20)15-23-19(25)13-16-7-5-11-21-14-16/h5-8,11-12,14,18H,2-4,9-10,13,15H2,1H3,(H,23,25)
• InChIKey: RTZUBBFSLWIQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0395665
• LogD (pH = 7.4): 2.7930658
• Log P: 2.8186278
• Molar Refractivity: 100.1396 cm^3
• Polarizability: 38.154266 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.14
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6