2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 616133
• 分子式: C10H13N5OS3
• 平均质量: 315.43812
• 单一同位素质量: 315.02822306
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C10H13N5OS3/c1-6-4-17-7(12-6)3-15(2)8(16)5-18-10-14-13-9(11)19-10/h4H,3,5H2,1-2H3,(H2,11,13)
• InChIKey: SUMIANMVCHIIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.450417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31079647
• LogD (pH = 7.4): 0.31094265
• Log P: 0.31094456
• 摩尔折射率: 79.3824 cm^3
• 极化性: 29.316395 Å^3

Provided by Chembridge

• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.07