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

• ChemBase编号: 683263
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: n1nc(sc1CNC(=O)CN1CCN(c2ncccn2)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7OS/c1-2-13-19-20-14(24-13)10-18-12(23)11-21-6-8-22(9-7-21)15-16-4-3-5-17-15/h3-5H,2,6-11H2,1H3,(H,18,23)
• InChIKey: INMDOAPVCOIRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1901689
• LogD (pH = 7.4): -0.027832326
• Log P: -0.025312094
• 摩尔折射率: 94.2889 cm^3
• 极化性: 34.756462 Å^3
• 极化表面积: 87.14 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: 1
• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6