4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-diethylbenzamide

• ChemBase编号: 845532
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(nccc1c1c(nc(cc1)C)C)c1ccc(C(=O)N(CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nccc(n1)c1ccc(nc1C)C)CC
• InChI: InChI=1S/C22H24N4O/c1-5-26(6-2)22(27)18-10-8-17(9-11-18)21-23-14-13-20(25-21)19-12-7-15(3)24-16(19)4/h7-14H,5-6H2,1-4H3
• InChIKey: VKXKXWQVYRZGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-diethylbenzamide
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-diethylbenzamide
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-diethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0691636
• LogD (pH = 7.4): 3.5467744
• Log P: 3.5582328
• 摩尔折射率: 118.2927 cm^3
• 极化性: 42.64571 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.74
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5