2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 863398
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-16-18(20(25)22-8-9-24-10-12-26-13-11-24)5-2-6-19(16)23-15-17-4-3-7-21-14-17/h2-7,14,23H,8-13,15H2,1H3,(H,22,25)
• InChIKey: RMCVKELGYMTNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-(2-morpholin-4-ylethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5673274
• LogD (pH = 7.4): 1.3182763
• Log P: 1.3407065
• Molar Refractivity: 104.8174 cm^3
• Polarizability: 39.13726 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -1.52
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7