N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 852025
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-11-10-12(2)20-18(24)16(11)19(25)23-15(8-9-26-3)17-21-13-6-4-5-7-14(13)22-17/h4-7,10,15H,8-9H2,1-3H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: AIUGZABYVICNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.872936
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6622996
• LogD (pH = 7.4): 1.7686751
• Log P: 1.7703629
• Molar Refractivity: 105.3723 cm^3
• Polarizability: 41.006 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.2
• LOG S: -3.78
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6