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

• ChemBase编号: 412485
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: N1(C(=O)Nc2sc(nn2)C(C)(C)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-6-7-8-11-12(22)20(5)9-10-21(11)15(23)17-14-19-18-13(24-14)16(2,3)4/h11H,6-10H2,1-5H3,(H,17,19,23)
• InChIKey: WQJFXUKSIVOTNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.265828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.633944
• LogD (pH = 7.4): 2.6333902
• Log P: 2.633952
• 摩尔折射率: 96.2898 cm^3
• 极化性: 35.84231 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 3.65
• LOG S: -4.89
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5