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

• ChemBase编号: 626423
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(scc1CC)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-2-15-13-24-16(21-15)7-9-20-18(23)17(22-10-3-4-11-22)14-6-5-8-19-12-14/h5-6,8,12-13,17H,2-4,7,9-11H2,1H3,(H,20,23)
• InChIKey: PJZJQEHPQAZICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.929721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037891038
• LogD (pH = 7.4): 1.5244683
• Log P: 1.7347918
• 摩尔折射率: 95.5994 cm^3
• 极化性: 37.133736 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7