N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 549307
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: s1c(nnc1CCNC(=O)CCC(=O)Nc1c(C(C)C)cccc1)N
• Canonical SMILES: O=C(CCC(=O)Nc1ccccc1C(C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)12-5-3-4-6-13(12)20-15(24)8-7-14(23)19-10-9-16-21-22-17(18)25-16/h3-6,11H,7-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: ZZPLWROATUQXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2-isopropylphenyl)succinamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2-isopropylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86524
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3625802
• LogD (pH = 7.4): 1.3625838
• Log P: 1.362584
• Molar Refractivity: 100.8679 cm^3
• Polarizability: 36.916298 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.36
• LOG S: -2.15
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8