2-ethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase编号: 653109
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(ncc(c1C)C(NC(=O)c1c(CC)cccc1)C)c1ccncc1
• Canonical SMILES: CCc1ccccc1C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H22N4O/c1-4-16-7-5-6-8-18(16)21(26)25-15(3)19-13-23-20(24-14(19)2)17-9-11-22-12-10-17/h5-13,15H,4H2,1-3H3,(H,25,26)
• InChIKey: NPYWHIUKUOYWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC传统名: 2-ethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• 别名: 2-ethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.264432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.431938
• LogD (pH = 7.4): 3.4346297
• Log P: 3.434664
• 摩尔折射率: 113.2167 cm^3
• 极化性: 39.404297 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.58
• LOG S: -4.78
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5