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

• ChemBase编号: 734347
• 分子式: C14H13N5OS2
• 平均质量: 331.41592
• 单一同位素质量: 331.05615206
• SMILES: c1(nc(cs1)CNC(=O)Cc1nc(sc1)C)c1nccnc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H13N5OS2/c1-9-18-10(7-21-9)4-13(20)17-5-11-8-22-14(19-11)12-6-15-2-3-16-12/h2-3,6-8H,4-5H2,1H3,(H,17,20)
• InChIKey: MQEQZWJWPJKRPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6340903
• LogD (pH = 7.4): 0.63543105
• Log P: 0.63544893
• 摩尔折射率: 93.0762 cm^3
• 极化性: 32.529015 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.13
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5