N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 484448
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H17N5OS/c1-7-4-5-11-10(6-7)8(2)12(18-11)13(21)17-9(3)14-19-20-15(16)22-14/h4-6,9,18H,1-3H3,(H2,16,20)(H,17,21)
• InChIKey: CXFLNTPKOOYDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0899396
• LogD (pH = 7.4): 2.0899417
• Log P: 2.089942
• Molar Refractivity: 89.0179 cm^3
• Polarizability: 33.224865 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.84
• LOG S: -3.92
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3