2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-[1-(pyridin-3-yl)pentyl]acetamide

• ChemBase编号: 395473
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: s1c(nnc1N)SCC(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)CSc1nnc(s1)N)C)c1cccnc1
• InChI: InChI=1S/C15H21N5OS2/c1-3-4-7-12(11-6-5-8-17-9-11)20(2)13(21)10-22-15-19-18-14(16)23-15/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,16,18)
• InChIKey: HVSLXPVRJBFAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.989569
• LogD (pH = 7.4): 2.0572243
• Log P: 2.0581775
• 摩尔折射率: 96.2434 cm^3
• 极化性: 36.11996 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.59
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 8