6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 382022
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: c1(c(C(=O)N(CCN(CC)CC)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)C)CC
• InChI: InChI=1S/C25H32N4O2S/c1-4-28(5-2)13-12-27(3)25(30)20-10-11-21(26-24(20)29-14-16-31-17-15-29)23-18-19-8-6-7-9-22(19)32-23/h6-11,18H,4-5,12-17H2,1-3H3
• InChIKey: PLSNANOXULGXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• Synonyms: 6-(1-benzothien-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9648521
• LogD (pH = 7.4): 2.5554142
• Log P: 4.175634
• Molar Refractivity: 131.9942 cm^3
• Polarizability: 52.303616 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.36
• LOG S: -4.65
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5