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

• ChemBase ID: 665811
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C17H21N5OS/c1-9-7-10(2)14-12(8-9)11(3)15(20-14)16(23)19-6-4-5-13-21-22-17(18)24-13/h7-8,20H,4-6H2,1-3H3,(H2,18,22)(H,19,23)
• InChIKey: GPEBDTJMRZQBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834919
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5602689
• LogD (pH = 7.4): 2.560273
• Log P: 2.5602732
• Molar Refractivity: 99.0196 cm^3
• Polarizability: 36.825893 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -3.7
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5