5-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 771644
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(sc2c(c1)CN(C(=O)Cn1c(=O)c(ccc1)OC)CC2)C(=O)N(C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C18H21N3O4S/c1-19(2)18(24)15-9-12-10-20(8-6-14(12)26-15)16(22)11-21-7-4-5-13(25-3)17(21)23/h4-5,7,9H,6,8,10-11H2,1-3H3
• InChIKey: SSBXBUGEHOEXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240911
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33260867
• LogD (pH = 7.4): 0.33260867
• Log P: 0.33260867
• Molar Refractivity: 100.9392 cm^3
• Polarizability: 37.029076 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.11
• LOG S: -3.34
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4