N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase ID: 554073
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: s1c(nnc1CCNC(=O)C(c1cc(ccc1)C)N(C)C)N
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C15H21N5OS/c1-10-5-4-6-11(9-10)13(20(2)3)14(21)17-8-7-12-18-19-15(16)22-12/h4-6,9,13H,7-8H2,1-3H3,(H2,16,19)(H,17,21)
• InChIKey: NVNHWZMZYSVHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6568751
• LogD (pH = 7.4): 0.91815484
• Log P: 1.1997595
• Molar Refractivity: 90.3346 cm^3
• Polarizability: 33.52788 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.33
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6