N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 820281
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: s1c(nnc1CCCNC(=O)C(N1CCOCC1)c1cnccc1)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H22N6O2S/c17-16-21-20-13(25-16)4-2-6-19-15(23)14(12-3-1-5-18-11-12)22-7-9-24-10-8-22/h1,3,5,11,14H,2,4,6-10H2,(H2,17,21)(H,19,23)
• InChIKey: SZGPWMZUXGQBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033856
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5847913
• LogD (pH = 7.4): -0.46296105
• Log P: -0.4611736
• Molar Refractivity: 96.966 cm^3
• Polarizability: 36.40476 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.62
• LOG S: -1.32
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 7