methyl 2-[methyl({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)amino]acetate

• ChemBase ID: 712362
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1cc(CN(CC(=O)OC)C)ccc1
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1c(C)cc(nc1C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)21-15(3)19(13)22-20(25)17-8-6-7-16(10-17)11-23(4)12-18(24)26-5/h6-10H,11-12H2,1-5H3,(H,22,25)
• InChIKey: VYASFUXZMPVGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)amino]acetate
• IUPAC Traditional name: methyl 2-[methyl({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)amino]acetate
• Synonyms: methyl [methyl(3-{[(2,4,6-trimethylpyridin-3-yl)amino]carbonyl}benzyl)amino]acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -3.56
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 103.0552 cm^3
• Polarizability: 38.82688 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.074394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5918778
• LogD (pH = 7.4): 2.0973976
• Log P: 2.188894