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

• ChemBase编号: 478674
• 分子式: C12H14N4OS2
• 平均质量: 294.39576
• 单一同位素质量: 294.06090309
• SMILES: c1(nc(cs1)C)SCC(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CSc1scc(n1)C
• InChI: InChI=1S/C12H14N4OS2/c1-9-7-18-12(15-9)19-8-11(17)16(2)6-10-5-13-3-4-14-10/h3-5,7H,6,8H2,1-2H3
• InChIKey: YCDUHQFRVSMCMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.731419
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25349212
• LogD (pH = 7.4): 0.25353447
• Log P: 0.253535
• 摩尔折射率: 75.7145 cm^3
• 极化性: 29.357609 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5