4-(2,6-dimethylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 432681
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: n1c(NC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6OS/c1-14-12-17(13-15(2)21-14)25-8-10-26(11-9-25)20(27)23-19-22-18(24-28-19)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,23,24,27)
• InChIKey: MOKOUQPELPOAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(2,6-dimethylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.265288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7169846
• LogD (pH = 7.4): 2.0788102
• Log P: 3.4704194
• Molar Refractivity: 122.8719 cm^3
• Polarizability: 41.71203 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.53
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3