2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 641552
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: N1(C(=O)Nc2nc(ns2)C)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H17N5O2S/c1-4-8-9(17)15(3)5-6-16(8)11(18)13-10-12-7(2)14-19-10/h8H,4-6H2,1-3H3,(H,12,13,14,18)
• InChIKey: HMVDUKZZGRTUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.209355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9587251
• LogD (pH = 7.4): 0.95808935
• Log P: 0.95873916
• 摩尔折射率: 73.2596 cm^3
• 极化性: 26.717344 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2