3-butanamido-4-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase ID: 465870
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c1(nc(cs1)CNC(=O)c1cc(NC(=O)CCC)c(cc1)C)c1nccnc1
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H21N5O2S/c1-3-4-18(26)25-16-9-14(6-5-13(16)2)19(27)23-10-15-12-28-20(24-15)17-11-21-7-8-22-17/h5-9,11-12H,3-4,10H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: MNWMNCDPBAJZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-4-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-butanamido-4-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• Synonyms: 3-(butyrylamino)-4-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.383811
• LogD (pH = 7.4): 2.3838117
• Log P: 2.383812
• Molar Refractivity: 118.8798 cm^3
• Polarizability: 41.21728 Å^3
• Polar Surface Area: 96.87 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: 1.33
• LOG S: -3.22
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 7