N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 579428
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C18H23N5OS/c1-10-7-11(2)17-14(8-10)13(12(3)21-17)9-15(24)20-6-4-5-16-22-23-18(19)25-16/h7-8,21H,4-6,9H2,1-3H3,(H2,19,23)(H,20,24)
• InChIKey: DHXRSTOCAFABLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155289
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3065734
• LogD (pH = 7.4): 2.3065772
• Log P: 2.3065772
• Molar Refractivity: 103.302 cm^3
• Polarizability: 38.869247 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.85
• LOG S: -3.39
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6