N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 588583
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2ncn(c2cc1)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc2c(c1)ncn2C)(C)C
• InChI: InChI=1S/C14H16N6OS/c1-14(2,12-18-19-13(15)22-12)17-11(21)8-4-5-10-9(6-8)16-7-20(10)3/h4-7H,1-3H3,(H2,15,19)(H,17,21)
• InChIKey: ZQFVPMDEYCWRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9149422
• LogD (pH = 7.4): 0.98602706
• Log P: 0.9870362
• Molar Refractivity: 86.492 cm^3
• Polarizability: 32.42675 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.97
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3