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

• ChemBase ID: 680238
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: n1c(NC(=O)N2Cc3c(CC2)cccc3)snc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1snc(n1)C
• InChI: InChI=1S/C13H14N4OS/c1-9-14-12(19-16-9)15-13(18)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,15,16,18)
• InChIKey: GVDPVTHLIBPPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.225699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.668834
• LogD (pH = 7.4): 2.668222
• Log P: 2.6688478
• Molar Refractivity: 76.4327 cm^3
• Polarizability: 27.612297 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.69
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1