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

• ChemBase编号: 465870
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-butanamido-4-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-butanamido-4-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 3-(butyrylamino)-4-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.87852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.383811
• LogD (pH = 7.4): 2.3838117
• Log P: 2.383812
• 摩尔折射率: 118.8798 cm^3
• 极化性: 41.21728 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.22
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7