4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-dimethylbenzamide

• ChemBase编号: 499289
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(cc(n1)CC)c1ccc(C(=O)N(C)C)cc1)N1CCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)C(=O)N(C)C)N1CCCC1
• InChI: InChI=1S/C19H24N4O/c1-4-16-13-17(21-19(20-16)23-11-5-6-12-23)14-7-9-15(10-8-14)18(24)22(2)3/h7-10,13H,4-6,11-12H2,1-3H3
• InChIKey: WMCFKFVKVWCYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-dimethylbenzamide
• 别名: 4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3848581
• LogD (pH = 7.4): 3.405073
• Log P: 3.4053369
• 摩尔折射率: 97.4923 cm^3
• 极化性: 37.394444 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4