2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 613478
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCNc1c(cncc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-12-20-8-7-16(13)21-9-10-22-19(26)23-14-5-6-17(27-4)15(11-14)18(25)24(2)3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: OZIPNTJUAQLMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• Synonyms: 2-methoxy-N,N-dimethyl-5-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17292741
• LogD (pH = 7.4): -0.12054942
• Log P: 0.8116558
• Molar Refractivity: 106.9965 cm^3
• Polarizability: 38.84014 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -2.76
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7