2-(dimethylamino)-2-(2-methylphenyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 682386
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(cs1)CNC(=O)C(c1c(C)cccc1)N(C)C)c1nccnc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-13-6-4-5-7-15(13)17(24(2)3)18(25)22-10-14-12-26-19(23-14)16-11-20-8-9-21-16/h4-9,11-12,17H,10H2,1-3H3,(H,22,25)
• InChIKey: HXOBDSQKIXYPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07595751
• LogD (pH = 7.4): 1.6717194
• Log P: 1.9747505
• 摩尔折射率: 111.9053 cm^3
• 极化性: 39.902046 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6