N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 531218
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2c(nc1)CCCC2)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cnc2c(c1)CCCC2)(C)C
• InChI: InChI=1S/C15H19N5OS/c1-15(2,13-19-20-14(16)22-13)18-12(21)10-7-9-5-3-4-6-11(9)17-8-10/h7-8H,3-6H2,1-2H3,(H2,16,20)(H,18,21)
• InChIKey: BFGUUFIXESUDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5421323
• LogD (pH = 7.4): 1.5850222
• Log P: 1.5855998
• Molar Refractivity: 87.5863 cm^3
• Polarizability: 31.96432 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: 2.15
• LOG S: -3.35
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3