N-{2-methoxy-5-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase ID: 734372
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCNc2ncccc2C)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H25N5O3/c1-4-17(25)24-15-12-14(7-8-16(15)27-3)23-19(26)22-11-10-21-18-13(2)6-5-9-20-18/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)(H,24,25)(H2,22,23,26)
• InChIKey: WTSYLFZPQSVUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318567
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.79352146
• LogD (pH = 7.4): 1.8758936
• Log P: 2.0463672
• Molar Refractivity: 107.9281 cm^3
• Polarizability: 39.045162 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.99
• LOG S: -3.61
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 8