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

• ChemBase编号: 452994
• 分子式: C14H20N8OS
• 平均质量: 348.4266
• 单一同位素质量: 348.1480783
• SMILES: s1c(nnc1CCNC(=O)CN1CCN(c2ncccn2)CC1)N
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H20N8OS/c15-13-20-19-12(24-13)2-5-16-11(23)10-21-6-8-22(9-7-21)14-17-3-1-4-18-14/h1,3-4H,2,5-10H2,(H2,15,20)(H,16,23)
• InChIKey: IOMOFMLBANAAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.01216
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2123811
• LogD (pH = 7.4): -0.76661086
• Log P: -0.7565759
• 摩尔折射率: 94.0944 cm^3
• 极化性: 34.15832 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6