N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

• ChemBase ID: 614539
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H22N6O2S/c1-2-4-14-20-21-16(25-14)19-13(23)11-22-9-5-12(6-10-22)24-15-17-7-3-8-18-15/h3,7-8,12H,2,4-6,9-11H2,1H3,(H,19,21,23)
• InChIKey: FQVKVIUPGMGWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• Synonyms: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302416
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.92765385
• LogD (pH = 7.4): 1.2312264
• Log P: 1.2374068
• Molar Refractivity: 97.4176 cm^3
• Polarizability: 36.152504 Å^3
• Polar Surface Area: 93.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.75
• LOG S: -3.33
• Polar Surface Area: 93.13 Å^2
• Rotatable Bonds: 7