N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 619503
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: s1c(nnc1N)C(NC(=O)c1c2c(nc(c1C)C)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC(c1nnc(s1)N)C)c(c(n2)C)C
• InChI: InChI=1S/C17H19N5OS/c1-8-5-6-13-12(7-8)14(9(2)10(3)19-13)15(23)20-11(4)16-21-22-17(18)24-16/h5-7,11H,1-4H3,(H2,18,22)(H,20,23)
• InChIKey: OXQWMVZOBSGZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.347463
• LogD (pH = 7.4): 2.360041
• Log P: 2.3602037
• Molar Refractivity: 96.5667 cm^3
• Polarizability: 36.39225 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.78
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3