N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N,N-dimethylbutanediamide

• ChemBase ID: 565267
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCC(=O)N(C)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CCC(=O)N(C)C)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-22(2)18(25)12-11-17(24)21-14-15-8-7-13-20-19(15)23(3)16-9-5-4-6-10-16/h7-8,13,16H,4-6,9-12,14H2,1-3H3,(H,21,24)
• InChIKey: NNJRERRTUPRPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96921283
• LogD (pH = 7.4): 1.6428175
• Log P: 1.6672326
• Molar Refractivity: 100.0835 cm^3
• Polarizability: 38.03843 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.09
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7