2-(morpholin-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

• ChemBase ID: 674232
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: s1c(NC(=O)c2c(N3CCOCC3)nccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C17H23N5O2S/c1-3-5-12(2)16-20-21-17(25-16)19-15(23)13-6-4-7-18-14(13)22-8-10-24-11-9-22/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,19,21,23)
• InChIKey: AQFXJLYAAHTEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-ylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.996501
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.936886
• LogD (pH = 7.4): 3.043079
• Log P: 3.0464795
• Molar Refractivity: 100.8998 cm^3
• Polarizability: 36.620003 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.0
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6