2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 860711
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H21N3O2S/c22-18(21-6-3-16-15(13-21)4-11-24-16)17(14-2-1-5-19-12-14)20-7-9-23-10-8-20/h1-2,4-5,11-12,17H,3,6-10,13H2
• InChIKey: OETSXACSCCTFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone
• Synonyms: 5-[morpholin-4-yl(pyridin-3-yl)acetyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3517781
• LogD (pH = 7.4): 1.4840955
• Log P: 1.4860618
• Molar Refractivity: 93.8863 cm^3
• Polarizability: 36.22008 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -1.64
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3