N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 467993
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1ccncc1)(C)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)(C)C)CCc1ccncc1
• InChI: InChI=1S/C13H17N5OS/c1-13(2,11-17-18-12(14)20-11)16-10(19)4-3-9-5-7-15-8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,18)(H,16,19)
• InChIKey: CEXIBLNNHSBURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.185338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5675957
• LogD (pH = 7.4): 0.68241626
• Log P: 0.68416363
• Molar Refractivity: 79.1803 cm^3
• Polarizability: 29.371614 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -1.37
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5