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

• ChemBase编号: 661588
• 分子式: C9H13N5O2S
• 平均质量: 255.29682
• 单一同位素质量: 255.07899568
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C9H13N5O2S/c1-6-11-12-8(17-6)10-9(16)14-4-3-13(2)7(15)5-14/h3-5H2,1-2H3,(H,10,12,16)
• InChIKey: CTHWRPLTQGPDLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.287216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1460166
• LogD (pH = 7.4): -1.1465431
• Log P: -1.1460085
• 摩尔折射率: 64.3675 cm^3
• 极化性: 23.081787 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.4
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1