2-(2,4-dimethoxypyrimidin-5-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 629399
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(c1c(c2c(nc(nc2)OC)OC)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: COc1ncc(c(n1)OC)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)22(13(3)4)18(23)15-10-8-7-9-14(15)16-11-20-19(25-6)21-17(16)24-5/h7-13H,1-6H3
• InChIKey: BIYSQLLKBQAQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxypyrimidin-5-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(2,4-dimethoxypyrimidin-5-yl)-N,N-diisopropylbenzamide
• 别名: 2-(2,4-dimethoxypyrimidin-5-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4994779
• LogD (pH = 7.4): 3.4996185
• Log P: 3.4996202
• 摩尔折射率: 98.251 cm^3
• 极化性: 38.42057 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6