N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 491508
• Molecular Formular: C18H21N7O2S
• Molecular Mass: 399.47004
• Monoisotopic Mass: 399.14774395
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H21N7O2S/c1-12-23-25-11-14(22-18(25)28-12)9-21-16(26)8-15-17(27)20-6-7-24(15)10-13-4-2-3-5-19-13/h2-5,11,15H,6-10H2,1H3,(H,20,27)(H,21,26)
• InChIKey: CKAXQQFMVJBWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202835
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.58083737
• LogD (pH = 7.4): -0.41872635
• Log P: -0.41621923
• Molar Refractivity: 124.0865 cm^3
• Polarizability: 39.578667 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.41
• LOG S: -1.85
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 6