N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 568859
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: s1c(NC(=O)N2CCN(c3ncccn3)CC2)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N1CCN(CC1)c1ncccn1)(C)C
• InChI: InChI=1S/C16H23N7OS/c1-4-16(2,3)12-20-21-14(25-12)19-15(24)23-10-8-22(9-11-23)13-17-6-5-7-18-13/h5-7H,4,8-11H2,1-3H3,(H,19,21,24)
• InChIKey: JUMSQBNFKAYMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.286385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6426172
• LogD (pH = 7.4): 2.6441817
• Log P: 2.6447442
• 摩尔折射率: 100.0986 cm^3
• 极化性: 36.21361 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.88
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4