2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 528090
• 分子式: C16H22N6OS2
• 平均质量: 378.51548
• 单一同位素质量: 378.12965135
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H22N6OS2/c1-12-19-20-16(25-12)24-11-14(23)18-10-13-4-3-5-17-15(13)22-8-6-21(2)7-9-22/h3-5H,6-11H2,1-2H3,(H,18,23)
• InChIKey: GLUBICPGSJVFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.584537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1718559
• LogD (pH = 7.4): 0.5144681
• Log P: 0.8236283
• 摩尔折射率: 104.2611 cm^3
• 极化性: 38.694443 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6