N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide

• ChemBase ID: 734980
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: s1c(nnc1CCNC(=O)CC(=O)Nc1c(ccc(c1)C)C)N
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H19N5O2S/c1-9-3-4-10(2)11(7-9)18-13(22)8-12(21)17-6-5-14-19-20-15(16)23-14/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,21)(H,18,22)
• InChIKey: RTEJCPMMALJKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 1.2117795
• LogD (pH = 7.4): 1.2117825
• Log P: 1.2117833
• Molar Refractivity: 92.2103 cm^3
• Polarizability: 33.18029 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.140598
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.09
• LOG S: -2.86
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4