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

• ChemBase编号: 385948
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: c1(nc(cs1)CCNC(=O)C(c1ccc(cc1)F)N(C)C)c1nccnc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H20FN5OS/c1-25(2)17(13-3-5-14(20)6-4-13)18(26)23-8-7-15-12-27-19(24-15)16-11-21-9-10-22-16/h3-6,9-12,17H,7-8H2,1-2H3,(H,23,26)
• InChIKey: FGKVVVQIIGTLSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.317706
• LogD (pH = 7.4): 1.6913178
• Log P: 1.8410438
• 摩尔折射率: 111.7799 cm^3
• 极化性: 39.655666 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7