6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 353097
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1c(NC(=O)N2Cc3c(cc(cc3)OC)CC2)snc1C
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-15-13(21-17-9)16-14(19)18-6-5-10-7-12(20-2)4-3-11(10)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,15,16,17,19)
• InChIKey: CLJDGBLEKUIVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.225699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.47275
• LogD (pH = 7.4): 2.472138
• Log P: 2.4727638
• Molar Refractivity: 82.8959 cm^3
• Polarizability: 30.156212 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.84
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2