5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 593006
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O3S/c1-9-6-10(2)19-16(22)14(9)17(23)20-5-4-12-11(8-20)7-13(24-12)15(21)18-3/h6-7H,4-5,8H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: QAODABWRRQUPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5739459
• LogD (pH = 7.4): 0.5738577
• Log P: 0.57394725
• Molar Refractivity: 94.518 cm^3
• Polarizability: 34.466534 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -3.11
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2