6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 376452
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: c1(c(C(=O)NC2CC(OCC2)(C)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29N3O3S/c1-25(2)16-18(9-12-31-25)26-24(29)19-7-8-20(27-23(19)28-10-13-30-14-11-28)22-15-17-5-3-4-6-21(17)32-22/h3-8,15,18H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: CPNNLFPTURKGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide
• Synonyms: 6-(1-benzothien-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8746295
• LogD (pH = 7.4): 3.877992
• Log P: 3.878035
• Molar Refractivity: 127.1137 cm^3
• Polarizability: 50.72107 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -7.06
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4