N-[2-(ethylsulfanyl)ethyl]-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase ID: 380107
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: C(=O)(c1cc(NCCSCC)ccn1)N1CCOCC1
• Canonical SMILES: CCSCCNc1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H21N3O2S/c1-2-20-10-5-15-12-3-4-16-13(11-12)14(18)17-6-8-19-9-7-17/h3-4,11H,2,5-10H2,1H3,(H,15,16)
• InChIKey: IHMHYXQZSWCZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• Synonyms: N-[2-(ethylthio)ethyl]-2-(4-morpholinylcarbonyl)-4-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66696686
• LogD (pH = 7.4): 0.7380998
• Log P: 0.73909295
• Molar Refractivity: 83.5929 cm^3
• Polarizability: 31.176527 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.08
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6