N-{3-[methyl(phenyl)amino]propyl}-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase ID: 333188
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1cc(NCCCN(c2ccccc2)C)ccn1)N1CCOCC1
• Canonical SMILES: O=C(c1nccc(c1)NCCCN(c1ccccc1)C)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-23(18-6-3-2-4-7-18)11-5-9-21-17-8-10-22-19(16-17)20(25)24-12-14-26-15-13-24/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,21,22)
• InChIKey: ZJEOSXDZBALFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}-2-(morpholine-4-carbonyl)pyridin-4-amine
• Synonyms: N-methyl-N'-[2-(4-morpholinylcarbonyl)-4-pyridinyl]-N-phenyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3220644
• LogD (pH = 7.4): 1.6577599
• Log P: 1.6634183
• Molar Refractivity: 105.0522 cm^3
• Polarizability: 38.835106 Å^3
• Polar Surface Area: 57.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 57.7 Å^2