N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 619011
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13-14(2)27-18(23-13)5-7-21-17(25)10-16-19(26)22-8-9-24(16)12-15-4-3-6-20-11-15/h3-4,6,11,16H,5,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NGOYJIATZCSPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35500643
• LogD (pH = 7.4): 0.21904309
• Log P: 0.23452382
• Molar Refractivity: 104.0217 cm^3
• Polarizability: 40.136295 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -1.99
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7