2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase ID: 855768
• Molecular Formular: C14H20N6OS2
• Molecular Mass: 352.4782
• Monoisotopic Mass: 352.11400129
• SMILES: s1c(nnc1N)SCC(=O)NCC1(Cn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CC1(CNC(=O)CSc2nnc(s2)N)CC1
• InChI: InChI=1S/C14H20N6OS2/c1-2-10-16-5-6-20(10)9-14(3-4-14)8-17-11(21)7-22-13-19-18-12(15)23-13/h5-6H,2-4,7-9H2,1H3,(H2,15,18)(H,17,21)
• InChIKey: PXDRQOQZGRHQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[(2-ethylimidazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19590695
• LogD (pH = 7.4): 0.6012691
• Log P: 0.7979024
• Molar Refractivity: 93.5768 cm^3
• Polarizability: 34.919884 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -2.31
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 8