2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-methylphenyl)acetamide

• ChemBase编号: 493375
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H21N5O/c1-13-6-4-5-7-17(13)24-19(26)12-22-20-21-11-10-18(25-20)16-9-8-14(2)23-15(16)3/h4-11H,12H2,1-3H3,(H,24,26)(H,21,22,25)
• InChIKey: GFYUGPBQBVNWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-methylphenyl)acetamide
• 别名: N~2~-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N~1~-(2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.586032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2156162
• LogD (pH = 7.4): 2.693736
• Log P: 2.70515
• 摩尔折射率: 104.0555 cm^3
• 极化性: 39.51139 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.07
• LOG S: -4.36
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5