N-methyl-2-(methylsulfanyl)-N-(pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 653426
• 分子式: C11H12N4OS2
• 平均质量: 280.36918
• 单一同位素质量: 280.04525302
• SMILES: c1(nc(sc1)SC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)SC)Cc1cnccn1
• InChI: InChI=1S/C11H12N4OS2/c1-15(6-8-5-12-3-4-13-8)10(16)9-7-18-11(14-9)17-2/h3-5,7H,6H2,1-2H3
• InChIKey: OYDOTHPXOFSUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-(pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-(pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylthio)-N-(pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9989457
• LogD (pH = 7.4): 0.99894863
• Log P: 0.99894863
• 摩尔折射率: 71.775 cm^3
• 极化性: 27.411396 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.94
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4