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

• ChemBase ID: 784935
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(nnsc1)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1nnsc1)C1CCCCC1
• InChI: InChI=1S/C16H21N5OS/c1-21(13-7-3-2-4-8-13)15-12(6-5-9-17-15)10-18-16(22)14-11-23-20-19-14/h5-6,9,11,13H,2-4,7-8,10H2,1H3,(H,18,22)
• InChIKey: ATLDPSSRFADFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3327558
• LogD (pH = 7.4): 3.0062835
• Log P: 3.0307226
• Molar Refractivity: 92.1711 cm^3
• Polarizability: 33.977577 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.83
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5