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

• ChemBase编号: 754819
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1nc(sc1CNC(=O)C(N1CCCC1)c1cnccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C16H21N5OS/c1-2-13-19-20-14(23-13)11-18-16(22)15(21-8-3-4-9-21)12-6-5-7-17-10-12/h5-7,10,15H,2-4,8-9,11H2,1H3,(H,18,22)
• InChIKey: SEYVOFMBFKSCCD-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.397143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40148258
• LogD (pH = 7.4): 0.5584085
• Log P: 0.6057269
• 摩尔折射率: 90.872 cm^3
• 极化性: 34.454514 Å^3
• 极化表面积: 71.01 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: 0.98
• LOG S: -1.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6