2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 673650
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(nc(cs1)CNC(=O)Cc1sc(nc1C)C)N1CCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H20N4OS2/c1-10-13(22-11(2)17-10)7-14(20)16-8-12-9-21-15(18-12)19-5-3-4-6-19/h9H,3-8H2,1-2H3,(H,16,20)
• InChIKey: RGKFOHNTNHUHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.708932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7339648
• LogD (pH = 7.4): 1.7361951
• Log P: 1.7362238
• 摩尔折射率: 88.8509 cm^3
• 极化性: 33.557983 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5