5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 825054
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H19ClN2O2S/c1-10-15(17(22)20-11(2)16(10)19)18(23)21-7-6-12-8-14(24-3)5-4-13(12)9-21/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
• InChIKey: DXEIIIMQKIOXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-4,6-dimethyl-3-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5910976
• LogD (pH = 7.4): 2.5890725
• Log P: 2.5911236
• Molar Refractivity: 101.2336 cm^3
• Polarizability: 37.782307 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.78
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2