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

• ChemBase ID: 439590
• Molecular Formular: C16H23N7O2S
• Molecular Mass: 377.46452
• Monoisotopic Mass: 377.16339401
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(NC(=O)CN(C)C)c(cc1)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NC(c1nnc(s1)N)C)C
• InChI: InChI=1S/C16H23N7O2S/c1-9-5-6-11(7-12(9)20-13(24)8-23(3)4)19-16(25)18-10(2)14-21-22-15(17)26-14/h5-7,10H,8H2,1-4H3,(H2,17,22)(H,20,24)(H2,18,19,25)
• InChIKey: OUORBBXFLMVTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121131
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.92709523
• LogD (pH = 7.4): 0.54149103
• Log P: 0.7404909
• Molar Refractivity: 105.766 cm^3
• Polarizability: 37.756264 Å^3
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.39
• LOG S: -2.29
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 6