N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide

• ChemBase ID: 763575
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(c(CNC(=O)Cc2ccccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O/c1-26(15-12-20-11-5-6-13-23-20)22-19(10-7-14-24-22)17-25-21(27)16-18-8-3-2-4-9-18/h2-11,13-14H,12,15-17H2,1H3,(H,25,27)
• InChIKey: NPOXNFFSIWOLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.097415
• LogD (pH = 7.4): 3.0319035
• Log P: 3.062315
• Molar Refractivity: 107.9152 cm^3
• Polarizability: 41.045166 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -2.36
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8