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

• ChemBase编号: 701540
• 分子式: C10H17N5O2S
• 平均质量: 271.33928
• 单一同位素质量: 271.11029581
• SMILES: n1nc(sc1CCNC(=O)CNC(=O)N(C)C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C10H17N5O2S/c1-7-13-14-9(18-7)4-5-11-8(16)6-12-10(17)15(2)3/h4-6H2,1-3H3,(H,11,16)(H,12,17)
• InChIKey: CIURKQAYAMUYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.063257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8653288
• LogD (pH = 7.4): -1.8653259
• Log P: -1.8653258
• 摩尔折射率: 69.0471 cm^3
• 极化性: 25.598223 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -1.21
• LOG S: -1.46
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5