N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 320312
• Molecular Formular: C18H19N7OS
• Molecular Mass: 381.45476
• Monoisotopic Mass: 381.13717926
• SMILES: c1(nnsc1)C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(c1csnn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H19N7OS/c26-18(15-13-27-23-22-15)21-12-14-4-3-7-20-17(14)25-10-8-24(9-11-25)16-5-1-2-6-19-16/h1-7,13H,8-12H2,(H,21,26)
• InChIKey: IFZXJFQCNNFWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -5.0

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.539139
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.79972166
• LogD (pH = 7.4): 2.2814968
• Log P: 2.346477
• Molar Refractivity: 105.8621 cm^3
• Polarizability: 38.306004 Å^3
• Polar Surface Area: 87.14 Å^2